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)3 | || | || All lines fitted as absolute frequencies with | || resolved N nuclear quadrupole hyperfine structure | ||___________________________________________________________________________| || adjf 9 Using Watson A Reduction ndata 116 Data Points 116 Splittings 0 Maximal K = J = 8 obs o-c error 1: 5 1 5 4 1 4 F 8 6 /A 5862.3686 0.0008 0.005 2: 5 1 5 4 1 4 F 10 8 /A 5862.4021 0.0043 0.005 \ 3: 5 K 1 4 K 1 F 12 10 /E 5862.3035 0.0013 0.005 4: 5 K 1 4 K 1 F 8 6 /E 5862.3563 -0.0020 0.005 5: 5 K 1 4 K 1 F 10 8 /E 5862.3891 0.0009 0.005 \ 6: 5 0 5 4 0 4 F 12 10 /A 6088.6712 -0.0145 0.005 7: 5 0 5 4 0 4 F 8 6 /A 6088.6712 -0.0158 0.005 8: 5 0 5 4 0 4 F 10 8 /A 6088.8676 -0.0136 0.005 \ 9: 5 K 0 4 K 0 F 12 10 /E 6088.6712 0.0073 0.005 10: 5 K 0 4 K 0 F 8 6 /E 6088.6712 0.0060 0.005 11: 5 K 0 4 K 0 F 10 8 /E 6088.8676 0.0082 0.005 \ 12: 5 2 4 4 2 3 F 8 6 /A 6256.2689 -0.0003 0.005 13: 5 2 4 4 2 3 F 12 10 /A 6256.2827 -0.0004 0.005 14: 5 2 4 4 2 3 F 10 8 /A 6256.3998 0.0017 0.005 \ 15: 5 K 2 4 K 2 F 8 6 /E 6256.4440 -0.0083 0.005 16: 5 K 2 4 K 2 F 12 10 /E 6256.4575 -0.0089 0.005 17: 5 K 2 4 K 2 F 10 8 /E 6256.5735 -0.0085 0.005 \ 18: 5 2 3 4 2 2 F 10 8 /A 6446.1328 0.0116 0.005 19: 5 2 3 4 2 2 F 12 10 /A 6446.2099 0.0147 0.005 20: 5 2 3 4 2 2 F 8 6 /A 6446.2099 0.0102 0.005 \ 21: 5 K -2 4 K -2 F 10 8 /E 6445.8668 -0.0126 0.005 22: 5 K -2 4 K -2 F 12 10 /E 6445.9437 -0.0104 0.005 23: 5 K -2 4 K -2 F 8 6 /E 6445.9437 -0.0152 0.005 \ 24: 5 1 4 4 1 3 F 8 6 /A 6606.0963 -0.0155 0.005 25: 5 1 4 4 1 3 F 12 10 /A 6606.1571 -0.0004 0.005 26: 5 1 4 4 1 3 F 10 8 /A 6606.2152 -0.0174 0.005 \ 27: 5 K -1 4 K -1 F 8 6 /E 6606.0789 0.0103 0.005 28: 5 K -1 4 K -1 F 10 8 /E 6606.2042 0.0147 0.005 \ 29: 6 1 6 5 1 5 F 14 12 /A 7012.9587 0.0003 0.005 30: 6 1 6 5 1 5 F 10 8 /A 7012.9921 -0.0042 0.005 31: 6 1 6 5 1 5 F 12 10 /A 7013.0337 -0.0023 0.005 \ 32: 6 K 1 5 K 1 F 14 12 /E 7012.9453 -0.0004 0.005 33: 6 K 1 5 K 1 F 10 8 /E 7012.9827 -0.0009 0.005 34: 6 K 1 5 K 1 F 12 10 /E 7013.0218 -0.0015 0.005 \ 35: 6 0 6 5 0 5 F 14 12 /A 7221.4491 0.0047 0.005 36: 6 0 6 5 0 5 F 10 8 /A 7221.4491 0.0045 0.005 37: 6 0 6 5 0 5 F 12 10 /A 7221.6502 0.0077 0.005 \ 38: 6 K 0 5 K 0 F 14 12 /E 7221.4288 0.0074 0.005 39: 6 K 0 5 K 0 F 10 8 /E 7221.4288 0.0072 0.005 40: 6 K 0 5 K 0 F 12 10 /E 7221.6283 0.0089 0.005 \ 41: 6 2 5 5 2 4 F 10 8 /A 7489.0747 0.0106 0.005 42: 6 2 5 5 2 4 F 14 12 /A 7489.0747 0.0054 0.005 43: 6 2 5 5 2 4 F 12 10 /A 7489.1622 0.0019 0.005 \ 44: 6 K 2 5 K 2 F 10 8 /E 7489.1008 -0.0109 0.005 45: 6 K 2 5 K 2 F 12 10 /E 7489.2003 -0.0078 0.005 46: 6 K 2 5 K 2 F 14 12 /E 7489.1123 -0.0046 0.005 \ 47: 6 2 4 5 2 3 F 12 10 /A 7801.4162 0.0226 0.005 48: 6 2 4 5 2 3 F 14 12 /A 7801.5094 0.0145 0.005 49: 6 2 4 5 2 3 F 10 8 /A 7801.5195 0.0169 0.005 \ 50: 6 K -2 5 K -2 F 12 10 /E 7801.2680 -0.0067 0.005 51: 6 K -2 5 K -2 F 14 12 /E 7801.3701 -0.0062 0.005 52: 6 K -2 5 K -2 F 10 8 /E 7801.3809 -0.0031 0.005 \ 53: 6 1 5 5 1 4 F 10 8 /A 7892.7241 -0.0184 0.005 54: 6 1 5 5 1 4 F 14 12 /A 7892.7528 -0.0222 0.005 55: 6 1 5 5 1 4 F 12 10 /A 7892.8478 -0.0175 0.005 \ 56: 6 K -1 5 K -1 F 10 8 /E 7892.7068 0.0136 0.005 57: 6 K -1 5 K -1 F 14 12 /E 7892.7374 0.0117 0.005 58: 6 K -1 5 K -1 F 12 10 /E 7892.8329 0.0169 0.005 \ 59: 7 1 7 6 1 6 F 16 14 /A 8154.8051 -0.0056 0.005 60: 7 1 7 6 1 6 F 12 10 /A 8154.8375 -0.0006 0.005 61: 7 1 7 6 1 6 F 14 12 /A 8154.8784 -0.0049 0.005 \ 62: 7 K 1 6 K 1 F 12 10 /E 8154.8241 0.0008 0.005 63: 7 K 1 6 K 1 F 16 14 /E 8154.7958 -0.0001 0.005 64: 7 K 1 6 K 1 F 14 12 /E 8154.8695 0.0010 0.005 \ 65: 7 0 7 6 0 6 F 16 14 /A 8330.1293 0.0038 0.005 66: 7 0 7 6 0 6 F 12 10 /A 8330.1293 0.0015 0.005 67: 7 0 7 6 0 6 F 14 12 /A 8330.3123 0.0040 0.005 \ 68: 7 K 0 6 K 0 F 16 14 /E 8330.1099 0.0077 0.005 69: 7 K 0 6 K 0 F 12 10 /E 8330.1099 0.0055 0.005 70: 7 K 0 6 K 0 F 14 12 /E 8330.2917 0.0068 0.005 \ 71: 7 2 6 6 2 5 F 12 10 /A 8712.0333 0.0044 0.005 72: 7 2 6 6 2 5 F 16 14 /A 8712.0333 0.0020 0.005 73: 7 2 6 6 2 5 F 14 12 /A 8712.1164 0.0031 0.005 \ 74: 7 K 2 6 K 2 F 12 10 /E 8712.0218 -0.0064 0.005 75: 7 K 2 6 K 2 F 16 14 /E 8712.0218 -0.0087 0.005 76: 7 K 2 6 K 2 F 14 12 /E 8712.1032 -0.0094 0.005 \ 77: 7 2 5 6 2 4 F 14 12 /A 9170.1137 0.0138 0.005 78: 7 2 5 6 2 4 F 16 14 /A 9170.2124 0.0180 0.005 79: 7 2 5 6 2 4 F 12 10 /A 9170.2124 0.0136 0.005 \ 80: 7 K -2 6 K -2 F 14 12 /E 9170.0124 -0.0033 0.005 81: 7 K -2 6 K -2 F 16 14 /E 9170.1078 -0.0024 0.005 82: 7 K -2 6 K -2 F 12 10 /E 9170.1078 -0.0069 0.005 \ 83: 7 1 6 6 1 5 F 12 10 /A 9156.8130 -0.0184 0.005 84: 7 1 6 6 1 5 F 16 14 /A 9156.8399 -0.0174 0.005 85: 7 1 6 6 1 5 F 14 12 /A 9156.9508 -0.0175 0.005 \ 86: 7 K -1 6 K -1 F 16 14 /E 9156.8130 0.0110 0.005 87: 7 K -1 6 K -1 F 12 10 /E 9156.7870 0.0110 0.005 88: 7 K -1 6 K -1 F 14 12 /E 9156.9259 0.0129 0.005 \ 89: 8 1 8 7 1 7 F 18 16 /A 9288.4613 -0.0054 0.005 90: 8 1 8 7 1 7 F 14 12 /A 9288.4798 -0.0079 0.005 91: 8 1 8 7 1 7 F 16 14 /A 9288.5320 -0.0030 0.005 \ 92: 8 K 1 7 K 1 F 18 16 /E 9288.4480 -0.0024 0.005 93: 8 K 1 7 K 1 F 14 12 /E 9288.4733 0.0020 0.005 94: 8 K 1 7 K 1 F 16 14 /E 9288.5102 -0.0085 0.005 \ 95: 8 0 8 7 0 7 F 18 16 /A 9425.0020 -0.0035 0.005 96: 8 0 8 7 0 7 F 14 12 /A 9425.0098 -0.0007 0.005 97: 8 0 8 7 0 7 F 16 14 /A 9425.1604 -0.0018 0.005 \ 98: 8 K 0 7 K 0 F 18 16 /E 9424.9865 0.0041 0.005 99: 8 K 0 7 K 0 F 14 12 /E 9424.9929 0.0056 0.005 100: 8 K 0 7 K 0 F 16 14 /E 9425.1444 0.0053 0.005 \ 101: 8 2 7 7 2 6 F 14 12 /A 9923.8976 0.0052 0.005 102: 8 2 7 7 2 6 F 18 16 /A 9923.8976 0.0038 0.005 103: 8 2 7 7 2 6 F 16 14 /A 9923.9783 0.0051 0.005 \ 104: 8 K 2 7 K 2 F 14 12 /E 9923.8673 -0.0026 0.005 105: 8 K 2 7 K 2 F 18 16 /E 9923.8673 -0.0040 0.005 106: 8 K 2 7 K 2 F 16 14 /E 9923.9523 0.0016 0.005 \ 107: 8 2 6 7 2 5 F 16 14 /A 10539.6614 -0.0087 0.005 108: 8 2 6 7 2 5 F 18 16 /A 10539.7334 -0.0053 0.005 109: 8 2 6 7 2 5 F 14 12 /A 10539.7334 -0.0054 0.005 \ 110: 8 K -2 7 K -2 F 18 16 /E 10539.6614 -0.0006 0.005 111: 8 K -2 7 K -2 F 14 12 /E 10539.6614 -0.0007 0.005 112: 8 K -2 7 K -2 F 16 14 /E 10539.5923 -0.0011 0.005 \ 113: 8 1 7 7 1 6 F 16 14 /A 10392.5457 -0.0087 0.005 \ 114: 8 K -1 7 K -1 F 18 16 /E 10392.3692 0.0096 0.005 115: 8 K -1 7 K -1 F 14 12 /E 10392.3459 0.0087 0.005 116: 8 K -1 7 K -1 F 16 14 /E 10392.4928 -0.0013 0.005 Maximum (obs-calc)/err in line 47 with (obs-calc) = 0.0226 RMS deviations (MHz), B and V sorted B V n splittings MHz B V n abs. freq. MHz 1 1 116 0.009151 0.009939 Parameters and Errors BJ 0.627881637 { 0.000000283} BK 1.676244972 { 0.000016040} B- 0.075274211 { 0.000000638} DJ 0.222877E-6 { 0.002599E-6} DJK -2.088937E-6 { 0.068629E-6} dj 0.051794E-6 { 0.002960E-6} chi_z 0.001156900 { 0.000062908} chi_- 0.005747238 { 0.000091442} chi_xz 0.001450000 { fixed } \F 159.936196218 { derived} V1n 12126.099334 { 39.616953} \rho 0.011273717 { derived} beta 0.264694961 { 0.008695284} F0 158.321800000 { fixed } \delta 0.726259123 { derived} Statistics of fit as in original XIAM (n=n_lines, df=n-n_fittedconst, w=1/err^2): --------------------------------------------------------------------------------- Standard Deviation 0.009618 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 = 116 MICROWAVE RMS = 0.009151 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 1.830126 = [(sum((o-c)/err)^2)/n]^(1/2) ------------------------------------- B = 1 Rotational Constants and Errors (in GHz) B_z 2.304126608 0.000016064 B_x 0.703155848 0.000000765 B_y 0.552607426 0.000000623 Ray's kappa -0.82809 F0(calc) 158.321800000 0.000000000 I_alpha 3.192100330 0.000000000 <(i,x) <(i,y) <(i,z) 48.3884 90.0000 41.6116 d<(i,x) d<(i,y) d<(i,z) 0.9672 0.0000 0.9672 V1n_1 4.838693 kj +/- 0.015808 kj 1.155674 kcal +/- 0.003776 kcal 404.483079 cm +/- 1.3215 cm s= 33.697047 Errors of fitted linear combinations 0.000000283 0.000016040 0.000000638 0.000000003 0.000000069 0.000000003 0.000062908 0.000091442 39.616953258 0.008695284 -------------------------------------------- Selected parameters: -------------------------------------------- BJ /MHz 627.88164(28) BK /MHz 1676.245(16) B- /MHz 75.27421(64) Bz /MHz 2304.127(16) Bx /MHz 703.15584(77) By /MHz 552.60742(62) DJ /kHz 0.2229(26) DJK /kHz -2.089(69) delJ /kHz 0.0518(30) chi_z /MHz 1.157(63) chi_x /MHz 2.295(55) chi_y /MHz -3.45(11) chi_- /MHz 5.747(91) (3/2) chi_z /MHz 1.735(94) (1/4) chi_- /MHz 1.437(23) chi_xz /MHz [ 1.45] V1n /GHz 12126.(40) V1n /cm-1 404.5(13) rho [ 0.011273717] beta /deg 15.17(50) delta /deg [41.61158] <(i,z) /deg 41.61(97) <(i,x) /deg 48.39(97) <(i,y) /deg [90.00000] F /MHz [159936.196218] F0 /MHz [158321.8] I_alpha /uA^2 [ 3.19210033] -------------------------------------------- Correlation Matrix of fitted linear combinations BJ 1.000 BK -0.078 1.000 B- 0.272 0.490 1.000 DJ 0.722 0.227 0.172 1.000 DJK 0.450 -0.303 0.180 -0.230 1.000 dj 0.259 0.343 0.945 0.210 0.113 1.000 chi_z -0.052 0.002 0.017 -0.027 -0.024 0.020 1.000 chi_- 0.008 0.009 0.048 0.015 -0.003 0.047 0.231 1.000 V1n_1 0.062 0.000 0.020 0.055 -0.080 -0.019 0.001 0.017 1.000 beta_1 -0.159 0.089 -0.148 -0.023 -0.081 -0.094 -0.002 -0.023 -0.829 1.000 strongest correlation between 6 and 3 ( 0.9446) Freedom Cofreedom Matrix of linear comb. BJ 0.240 BK 0.949 0.530 B- 0.955 0.752 0.204 DJ 0.439 0.933 0.963 0.260 DJK 0.662 0.972 0.991 0.713 0.374 dj 0.963 0.841 0.301 0.963 0.996 0.239 chi_z 0.999 1.000 1.000 0.999 1.000 1.000 0.970 chi_- 1.000 1.000 0.999 1.000 1.000 0.999 0.973 0.971 V1n_1 0.998 0.990 0.994 0.999 0.997 0.997 1.000 1.000 0.522 beta_1 0.993 0.978 0.975 0.999 0.997 0.987 1.000 1.000 0.552 0.497 minimum cofreedom between 6 and 3 ( 0.3014) Eigenvalues and Eigenvector Matrix of SVD-FIT 0.219545D-01 0.351 0.112 0.677 0.267 0.086 0.570 0.000 0.007 0.011-0.048 0.420220D-01 0.660-0.088-0.341 0.601 0.052-0.275-0.012-0.004 0.030-0.021 0.859335D-01 -0.339 0.283-0.011 0.499-0.738 0.052 0.007 0.003 0.001 0.099 0.142197D+00 0.027 0.031-0.026 0.031 0.119 0.049-0.004-0.009-0.688 0.711 0.364144D+00 -0.044-0.806-0.237 0.039-0.229 0.482 0.025 0.020-0.060-0.026 0.768585D+00 -0.009 0.010 0.012 0.019 0.029-0.033 0.708 0.705-0.008 0.001 0.122786D+01 0.007-0.005 0.005-0.016-0.020-0.007-0.705 0.709-0.008 0.002 0.153164D+01 -0.117 0.182-0.327 0.100 0.289 0.365-0.007 0.017 0.610 0.497 0.224118D+01 -0.349 0.221-0.315 0.334 0.433 0.292-0.023 0.005-0.360-0.463 0.357449D+01 -0.434-0.408 0.402 0.441 0.327-0.377-0.031-0.017 0.141 0.137