Rotational, Centrifugal Distortion, Internal Rotation Calculation (V2.5e) Holger Hartwig 08-Nov-96 (hartwig@phc.uni-kiel.de) Please cite: H.Hartwig and H.Dreizler, Z.Naturforsch, 51a (1996) 923. __ ||___________________________________________________________________________ || | || Methyl carbamate + (H2O)2 | || | || All lines fitted as absolute frequencies with | || resolved N nuclear quadrupole hyperfine structure | ||___________________________________________________________________________| || adjf 9 Using Watson A Reduction ndata 171 Data Points 171 Splittings 0 Maximal K = J = 9 obs o-c error 1: 2 1 2 1 1 1 F 2 2 /A 3637.7825 -0.0033 0.005 2: 2 1 2 1 1 1 F 6 4 /A 3639.1902 -0.0006 0.005 3: 2 1 2 1 1 1 F 2 0 /A 3639.6074 -0.0034 0.005 4: 2 1 2 1 1 1 F 4 2 /A 3639.6681 -0.0077 0.005 5: 2 1 2 1 1 1 F 4 4 /A 3640.4090 0.0032 0.005 \ 6: 2 K 1 1 K 1 F 6 4 /E 3639.3289 0.0005 0.005 7: 2 K 1 1 K 1 F 2 0 /E 3639.7424 -0.0034 0.005 8: 2 K 1 1 K 1 F 4 2 /E 3639.8169 0.0018 0.005 9: 2 K 1 1 K 1 F 4 4 /E 3640.5463 0.0031 0.005 \ 10: 2 0 2 1 0 1 F 2 2 /A 3856.4916 -0.0051 0.005 11: 2 0 2 1 0 1 F 6 4 /A 3857.1818 -0.0038 0.005 12: 2 0 2 1 0 1 F 4 2 /A 3857.2911 -0.0033 0.005 13: 2 0 2 1 0 1 F 2 0 /A 3857.5180 0.0113 0.005 14: 2 0 2 1 0 1 F 4 4 /A 3857.7074 0.0090 0.005 \ 15: 2 K 0 1 K 0 F 6 4 /E 3857.1505 0.0063 0.005 16: 2 K 0 1 K 0 F 4 2 /E 3857.2503 -0.0026 0.005 17: 2 K 0 1 K 0 F 2 0 /E 3857.4655 0.0003 0.005 18: 2 K 0 1 K 0 F 4 4 /E 3857.6465 -0.0104 0.005 \ 19: 2 1 1 1 1 0 F 6 4 /A 4103.3898 0.0022 0.005 20: 2 1 1 1 1 0 F 4 2 /A 4103.7469 0.0075 0.005 \ 21: 2 K -1 1 K -1 F 2 0 /E 4101.9105 0.0028 0.005 22: 2 K -1 1 K -1 F 6 4 /E 4103.1758 0.0044 0.005 23: 2 K -1 1 K -1 F 4 2 /E 4103.5210 -0.0006 0.005 \ 24: 3 1 3 2 1 2 F 8 6 /A 5450.3337 -0.0029 0.005 25: 3 1 3 2 1 2 F 6 4 /A 5450.5117 -0.0069 0.005 26: 3 1 3 2 1 2 F 4 2 /A 5450.5144 -0.0082 0.005 \ 27: 3 K 1 2 K 1 F 8 6 /E 5450.3445 -0.0018 0.005 28: 3 K 1 2 K 1 F 6 4 /E 5450.5315 0.0030 0.005 29: 3 K 1 2 K 1 F 4 2 /E 5450.5315 -0.0007 0.005 \ 30: 3 0 3 2 0 2 F 4 4 /A 5750.0414 0.0053 0.005 31: 3 0 3 2 0 2 F 8 6 /A 5750.7762 -0.0017 0.005 32: 3 0 3 2 0 2 F 4 2 /A 5750.8271 -0.0067 0.005 33: 3 0 3 2 0 2 F 6 4 /A 5750.9165 -0.0028 0.005 \ 34: 3 K 0 2 K 0 F 4 4 /E 5749.9826 0.0041 0.005 35: 3 K 0 2 K 0 F 8 6 /E 5750.7211 0.0009 0.005 36: 3 K 0 2 K 0 F 4 2 /E 5750.7762 0.0000 0.005 37: 3 K 0 2 K 0 F 6 4 /E 5750.8627 0.0011 0.005 \ 38: 3 2 2 2 2 1 F 4 2 /A 5806.6817 -0.0083 0.005 39: 3 2 2 2 2 1 F 8 6 /A 5806.9283 -0.0021 0.005 40: 3 2 2 2 2 1 F 6 4 /A 5807.3621 -0.0012 0.005 \ 41: 3 2 1 2 2 0 F 4 2 /A 5862.9845 0.0082 0.005 42: 3 2 1 2 2 0 F 8 6 /A 5863.1877 -0.0016 0.005 43: 3 2 1 2 2 0 F 6 4 /A 5863.4946 -0.0022 0.005 44: 3 2 1 2 2 0 F 4 4 /A 5863.7688 -0.0052 0.005 \ 45: 3 1 2 2 1 1 F 4 2 /A 6145.7655 0.0044 0.005 46: 3 1 2 2 1 1 F 8 6 /A 6145.9687 0.0082 0.005 47: 3 1 2 2 1 1 F 6 4 /A 6146.0740 0.0030 0.005 \ 48: 3 K -1 2 K -1 F 4 2 /E 6145.6361 0.0020 0.005 49: 3 K -1 2 K -1 F 8 6 /E 6145.8353 0.0019 0.005 50: 3 K -1 2 K -1 F 6 4 /E 6145.9350 -0.0087 0.005 \ 51: 4 1 4 3 1 3 F 10 8 /A 7251.8614 -0.0034 0.005 52: 4 1 4 3 1 3 F 6 4 /A 7251.9606 -0.0046 0.005 53: 4 1 4 3 1 3 F 8 6 /A 7251.9772 -0.0019 0.005 \ 54: 4 K 1 3 K 1 F 10 8 /E 7251.8455 0.0031 0.005 55: 4 K 1 3 K 1 F 6 4 /E 7251.9456 0.0029 0.005 56: 4 K 1 3 K 1 F 8 6 /E 7251.9608 0.0041 0.005 \ 57: 4 0 4 3 0 3 F 10 8 /A 7604.2893 -0.0034 0.005 58: 4 0 4 3 0 3 F 6 4 /A 7604.3048 -0.0037 0.005 59: 4 0 4 3 0 3 F 8 6 /A 7604.4632 -0.0041 0.005 \ 60: 4 K 0 3 K 0 F 10 8 /E 7604.2248 0.0013 0.005 61: 4 K 0 3 K 0 F 6 4 /E 7604.2412 0.0018 0.005 62: 4 K 0 3 K 0 F 8 6 /E 7604.3989 0.0007 0.005 \ 63: 4 2 3 3 2 2 F 6 4 /A 7731.5774 0.0109 0.005 64: 4 2 3 3 2 2 F 10 8 /A 7731.6186 -0.0002 0.005 65: 4 2 3 3 2 2 F 8 6 /A 7731.8225 0.0002 0.005 \ 66: 4 K 2 3 K 2 F 6 4 /E 7733.4356 -0.0028 0.005 67: 4 K 2 3 K 2 F 10 8 /E 7733.4902 -0.0028 0.005 68: 4 K 2 3 K 2 F 8 6 /E 7733.7011 -0.0016 0.005 \ 69: 4 2 2 3 2 1 F 6 4 /A 7869.9806 -0.0071 0.005 70: 4 2 2 3 2 1 F 10 8 /A 7870.0128 -0.0040 0.005 71: 4 2 2 3 2 1 F 8 6 /A 7870.0536 -0.0023 0.005 \ 72: 4 K -2 3 K -2 F 6 4 /E 7867.9455 -0.0005 0.005 73: 4 K -2 3 K -2 F 10 8 /E 7867.9729 0.0001 0.005 74: 4 K -2 3 K -2 F 8 6 /E 7868.0049 -0.0008 0.005 \ 75: 4 1 3 3 1 2 F 6 4 /A 8176.7284 0.0208 10.000 76: 4 1 3 3 1 2 F 10 8 /A 8176.7947 0.0054 0.005 77: 4 1 3 3 1 2 F 8 6 /A 8176.8684 0.0042 0.005 \ 78: 4 K -1 3 K -1 F 10 8 /E 8176.6561 -0.0004 0.005 79: 4 K -1 3 K -1 F 8 6 /E 8176.7284 -0.0031 0.005 80: 4 K -1 3 K -1 F 6 4 /E 8176.5748 -0.0001 0.005 \ 81: 5 1 5 4 1 4 F 12 10 /A 9041.7821 -0.0043 0.005 82: 5 1 5 4 1 4 F 8 6 /A 9041.8472 -0.0014 0.005 83: 5 1 5 4 1 4 F 10 8 /A 9041.8734 -0.0042 0.005 \ 84: 5 K 1 4 K 1 F 12 10 /E 9041.7536 0.0047 0.005 85: 5 K 1 4 K 1 F 8 6 /E 9041.8161 0.0051 0.005 86: 5 K 1 4 K 1 F 10 8 /E 9041.8443 0.0042 0.005 \ 87: 5 0 5 4 0 4 F 8 6 /A 9410.0584 -0.0041 0.005 88: 5 0 5 4 0 4 F 12 10 /A 9410.0584 -0.0002 0.005 89: 5 0 5 4 0 4 F 10 8 /A 9410.2549 -0.0020 0.005 \ 90: 5 K 0 4 K 0 F 8 6 /E 9409.9905 0.0037 0.005 91: 5 K 0 4 K 0 F 12 10 /E 9409.9905 0.0076 0.005 92: 5 K 0 4 K 0 F 10 8 /E 9410.1832 0.0020 0.005 \ 93: 5 2 3 4 2 2 F 10 8 /A 9914.9664 -0.0027 0.005 94: 5 2 3 4 2 2 F 12 10 /A 9915.0281 -0.0040 0.005 95: 5 2 3 4 2 2 F 8 6 /A 9915.0427 0.0067 0.005 \ 96: 5 K -2 4 K -2 F 10 8 /E 9914.2555 -0.0037 0.005 97: 5 K -2 4 K -2 F 12 10 /E 9914.3197 -0.0038 0.005 98: 5 K -2 4 K -2 F 8 6 /E 9914.3197 -0.0081 0.005 \ 99: 5 2 4 4 2 3 F 8 6 /A 9646.8493 -0.0031 0.005 100: 5 2 4 4 2 3 F 12 10 /A 9646.8739 0.0064 0.005 101: 5 2 4 4 2 3 F 10 8 /A 9646.9961 0.0007 0.005 \ 102: 5 K 2 4 K 2 F 8 6 /E 9647.3424 -0.0007 0.005 103: 5 K 2 4 K 2 F 12 10 /E 9647.3615 0.0029 0.005 104: 5 K 2 4 K 2 F 10 8 /E 9647.4900 0.0022 0.005 \ 105: 5 1 4 4 1 3 F 8 6 /A 10190.6460 0.0094 0.005 106: 5 1 4 4 1 3 F 12 10 /A 10190.6836 -0.0003 0.005 107: 5 1 4 4 1 3 F 10 8 /A 10190.7598 0.0001 0.005 \ 108: 5 K -1 4 K -1 F 8 6 /E 10190.4826 -0.0008 0.005 109: 5 K -1 4 K -1 F 12 10 /E 10190.5299 -0.0009 0.005 110: 5 K -1 4 K -1 F 10 8 /E 10190.6056 -0.0009 0.005 \ 111: 6 1 6 5 1 5 F 14 12 /A 10818.9601 -0.0061 0.005 112: 6 1 6 5 1 5 F 10 8 /A 10819.0064 -0.0020 0.005 113: 6 1 6 5 1 5 F 12 10 /A 10819.0437 -0.0040 0.005 \ 114: 6 K 1 5 K 1 F 14 12 /E 10818.9264 0.0070 0.005 115: 6 K 1 5 K 1 F 10 8 /E 10818.9719 0.0103 0.005 116: 6 K 1 5 K 1 F 12 10 /E 10819.0064 0.0055 0.005 \ 117: 6 0 6 5 0 5 F 10 8 /A 11168.0467 -0.0092 0.005 118: 6 0 6 5 0 5 F 14 12 /A 11168.0467 -0.0081 0.005 119: 6 0 6 5 0 5 F 12 10 /A 11168.2520 -0.0084 0.005 \ 120: 6 K 0 5 K 0 F 10 8 /E 11167.9795 0.0016 0.005 121: 6 K 0 5 K 0 F 14 12 /E 11167.9795 0.0027 0.005 122: 6 K 0 5 K 0 F 12 10 /E 11168.1840 0.0017 0.005 \ 123: 6 2 5 5 2 4 F 10 8 /A 11550.4401 0.0074 0.005 124: 6 2 5 5 2 4 F 14 12 /A 11550.4401 0.0024 0.005 125: 6 2 5 5 2 4 F 12 10 /A 11550.5525 0.0165 0.005 \ 126: 6 K 2 5 K 2 F 10 8 /E 11550.5383 -0.0021 0.005 127: 6 K 2 5 K 2 F 14 12 /E 11550.5383 -0.0073 0.005 128: 6 K 2 5 K 2 F 12 10 /E 11550.6513 0.0071 0.005 \ 129: 6 2 4 5 2 3 F 12 10 /A 11995.6552 -0.0037 0.005 130: 6 2 4 5 2 3 F 14 12 /A 11995.7571 -0.0030 0.005 131: 6 2 4 5 2 3 F 10 8 /A 11995.7735 0.0044 0.005 \ 132: 6 K -2 5 K -2 F 12 10 /E 11995.2782 -0.0052 0.005 133: 6 K -2 5 K -2 F 14 12 /E 11995.3786 -0.0063 0.005 134: 6 K -2 5 K -2 F 10 8 /E 11995.3936 -0.0004 0.005 \ 135: 6 1 5 5 1 4 F 10 8 /A 12181.3388 -0.0016 0.005 136: 6 1 5 5 1 4 F 14 12 /A 12181.3726 -0.0010 0.005 137: 6 1 5 5 1 4 F 12 10 /A 12181.4635 0.0013 0.005 \ 138: 6 K -1 5 K -1 F 10 8 /E 12181.1621 -0.0026 0.005 139: 6 K -1 5 K -1 F 14 12 /E 12181.1949 -0.0029 0.005 140: 6 K -1 5 K -1 F 12 10 /E 12181.2854 -0.0010 0.005 \ 141: 7 1 7 6 1 6 F 16 14 /A 12583.1773 0.0012 0.005 142: 7 1 7 6 1 6 F 12 10 /A 12583.2023 -0.0043 0.005 143: 7 1 7 6 1 6 F 14 12 /A 12583.2492 -0.0029 0.005 \ 144: 7 K 1 6 K 1 F 16 14 /E 12583.1297 0.0067 0.005 145: 7 K 1 6 K 1 F 12 10 /E 12583.1697 0.0162 0.005 146: 7 K 1 6 K 1 F 14 12 /E 12583.2178 0.0188 0.005 \ 147: 7 0 7 6 0 6 F 12 10 /A 12886.8372 -0.0099 0.005 148: 7 0 7 6 0 6 F 16 14 /A 12886.8372 -0.0078 0.005 149: 7 0 7 6 0 6 F 14 12 /A 12887.0319 -0.0084 0.005 \ 150: 7 K 0 6 K 0 F 12 10 /E 12886.7734 0.0037 0.005 151: 7 K 0 6 K 0 F 16 14 /E 12886.7734 0.0059 0.005 152: 7 K 0 6 K 0 F 14 12 /E 12886.9672 0.0044 0.005 \ 153: 7 1 6 6 1 5 F 12 10 /A 14141.4077 0.0050 0.005 154: 7 1 6 6 1 5 F 16 14 /A 14141.4286 -0.0002 0.005 155: 7 1 6 6 1 5 F 14 12 /A 14141.5369 0.0005 0.005 \ 156: 7 K -1 6 K -1 F 12 10 /E 14141.2103 0.0039 0.005 157: 7 K -1 6 K -1 F 16 14 /E 14141.2317 -0.0008 0.005 158: 7 K -1 6 K -1 F 14 12 /E 14141.3411 0.0010 0.005 \ 159: 8 1 8 7 1 7 F 16 14 /A 14335.0789 -0.0092 0.005 \ 160: 8 0 8 7 0 7 F 18 16 /A 14580.3192 -0.0076 0.005 161: 8 0 8 7 0 7 F 14 12 /A 14580.3192 -0.0121 0.005 162: 8 0 8 7 0 7 F 16 14 /A 14580.4900 -0.0091 0.005 \ 163: 8 K 0 7 K 0 F 18 16 /E 14580.2603 0.0089 0.005 164: 8 K 0 7 K 0 F 14 12 /E 14580.2603 0.0045 0.005 165: 8 K 0 7 K 0 F 16 14 /E 14580.4305 0.0068 0.005 \ 166: 9 0 9 8 0 8 F 20 18 /A 16262.1838 -0.0073 0.005 167: 9 0 9 8 0 8 F 16 14 /A 16262.1838 -0.0138 0.005 168: 9 0 9 8 0 8 F 18 16 /A 16262.3249 -0.0105 0.005 \ 169: 9 K 0 8 K 0 F 20 18 /E 16262.1301 0.0121 0.005 170: 9 K 0 8 K 0 F 16 14 /E 16262.1301 0.0056 0.005 171: 9 K 0 8 K 0 F 18 16 /E 16262.2752 0.0129 0.005 Maximum (obs-calc)/err in line 146 with (obs-calc) = 0.0188 RMS deviations (MHz), B and V sorted B V n splittings MHz B V n abs. freq. MHz 1 1 171 0.005644 0.005974 Parameters and Errors BJ 0.967838512 { 0.000000155} BK 2.851383762 { 0.000014704} B- 0.116012896 { 0.000000287} DJ 0.169966E-6 { 0.002116E-6} DJK 1.085776E-6 { 0.051223E-6} dj 0.040865E-6 { 0.001688E-6} chi_z 0.001346602 { 0.000004012} chi_- 0.006213517 { 0.000014026} \F 160.736125793 { derived} V1n 11566.066569 { 9.607440} \rho 0.017321204 { derived} beta 0.290967504 { 0.001940152} F0 158.321800000 { fixed } \delta 0.812272270 { derived} Statistics of fit as in original XIAM (n=n_lines, df=n-n_fittedconst, w=1/err^2): --------------------------------------------------------------------------------- Standard Deviation 0.005835 MHz = [(sum (w(o-c)^2)) (n/(df-1) sum(w) ]^(1/2) = [(sum(o-c)^2)/(df-1)]^(1/2) equal weights Statistics of fit as in SPFIT (added by ZK to original XIAM): --------------------------------------------------------------------------------- Lines fitted = 171 MICROWAVE RMS = 0.005848 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.125511 = [(sum((o-c)/err)^2)/n]^(1/2) ------------------------------------- B = 1 Rotational Constants and Errors (in GHz) B_z 3.819222274 0.000014722 B_x 1.083851407 0.000000390 B_y 0.851825616 0.000000247 Ray's kappa -0.84362 F0(calc) 158.321800000 0.000000000 I_alpha 3.192100330 0.000000000 <(i,x) <(i,y) <(i,z) 43.4602 90.0000 46.5398 d<(i,x) d<(i,y) d<(i,z) 0.2013 0.0000 0.2013 V1n_1 4.615223 kj +/- 0.003834 kj 1.102300 kcal +/- 0.000916 kcal 385.802399 cm +/- 0.3205 cm s= 31.980826 Errors of fitted linear combinations 0.000000155 0.000014704 0.000000287 0.000000002 0.000000051 0.000000002 0.000004012 0.000014026 9.607440416 0.001940152 -------------------------------------------- Selected parameters: -------------------------------------------- BJ /MHz 967.83851(16) BK /MHz 2851.384(15) B- /MHz 116.01290(29) Bz /MHz 3819.222(15) Bx /MHz 1083.85140(39) By /MHz 851.82561(25) DJ /kHz 0.1700(21) DJK /kHz 1.086(51) delJ /kHz 0.0409(17) chi_z /MHz 1.3466(40) chi_x /MHz 2.4335(73) chi_y /MHz -3.780(16) chi_- /MHz 6.214(14) (3/2) chi_z /MHz 2.0199(60) (1/4) chi_- /MHz 1.5534(35) V1n /GHz 11566.1(96) V1n /cm-1 385.81(32) rho [ 0.017321204] beta /deg 16.67(11) delta /deg [46.53977] <(i,z) /deg 46.54(20) <(i,x) /deg 43.46(20) <(i,y) /deg [90.00000] F /MHz [160736.125793] F0 /MHz [158321.8] I_alpha /uA^2 [ 3.19210033] -------------------------------------------- Correlation Matrix of fitted linear combinations BJ 1.000 BK -0.113 1.000 B- 0.510 0.312 1.000 DJ 0.587 0.518 0.494 1.000 DJK 0.543 -0.556 0.160 -0.254 1.000 dj 0.587 0.177 0.870 0.678 0.105 1.000 chi_z 0.017 -0.001 -0.008 0.008 0.011 -0.006 1.000 chi_- 0.023 0.046 0.092 0.028 0.011 0.066 -0.017 1.000 V1n_1 0.101 0.004 0.118 0.033 -0.055 0.016 0.006 0.010 1.000 beta_1 -0.120 0.027 -0.136 -0.022 0.023 -0.031 -0.005 -0.007 -0.988 1.000 strongest correlation between 10 and 9 (-0.9878) Freedom Cofreedom Matrix of linear comb. BJ 0.281 BK 0.886 0.404 B- 0.855 0.756 0.277 DJ 0.612 0.736 0.792 0.227 DJK 0.695 0.899 0.982 0.836 0.407 dj 0.829 0.792 0.427 0.685 0.975 0.245 chi_z 1.000 1.000 1.000 1.000 1.000 1.000 0.999 chi_- 1.000 0.999 0.998 1.000 1.000 0.999 1.000 0.994 V1n_1 0.997 0.997 0.995 1.000 0.999 1.000 1.000 1.000 0.149 beta_1 0.996 0.995 0.991 1.000 1.000 0.999 1.000 1.000 0.159 0.148 minimum cofreedom between 10 and 9 ( 0.1586) Eigenvalues and Eigenvector Matrix of SVD-FIT 0.110870D-01 -0.062-0.002-0.072-0.039 0.007-0.039-0.001-0.001-0.700 0.705 0.222133D-01 -0.385-0.127-0.441-0.560-0.030-0.563 0.000-0.009 0.075-0.067 0.669226D-01 -0.437 0.491-0.129 0.434-0.590-0.108-0.002-0.001 0.048 0.022 0.111582D+00 0.517-0.107-0.580 0.491 0.085-0.367 0.010-0.025 0.018 0.010 0.300211D+00 0.241 0.687 0.339-0.121 0.321-0.485 0.008 0.031 0.005 0.026 0.983435D+00 0.009-0.023-0.015 0.011-0.010-0.011-0.699 0.714 0.019 0.019 0.101576D+01 0.015 0.016 0.026-0.009-0.008-0.013-0.714-0.698-0.025-0.024 0.124025D+01 0.385-0.290 0.400-0.135-0.664-0.350 0.027 0.013-0.137-0.082 0.199804D+01 -0.104 0.047-0.043 0.086 0.108-0.007 0.003 0.041-0.692-0.697 0.425051D+01 0.415 0.415-0.411-0.463-0.297 0.421-0.002 0.011-0.056-0.060