GA conformer of valeronitrile ----------------------------------------- Fit frequencies(1) or differences(2) = 1 spin of nucleus 1 (units of 1/2) = 2 spin of nucleus 2 (units of 1/2) = 0 Number of iterations = 3 Excess in F and J over value in data = 2 Dump options (0,1,2,3) = 0 Freq. contributions options (0,1,2) = 1 Number of transitions =200 ----------------------------------------- A = 0 7635.62481 B = 0 1788.636927 C = 0 1554.218399 DJ = 0 0.8781230E-03 DJK = 0 -10.0017600E-03 DK = 0 52.4857000E-03 dJ = 0 0.2333427E-03 dK = 0 1.7295600E-03 HJ = 0 0.00058741E-06 HJK = 0 0.01675000E-06 HKJ = 0 -0.36068000E-06 HK = 0 1.45930000E-06 hJ = 0 0.00026570E-06 hJK = 0 -0.00470000E-06 hK = 0 0.10040000E-06 LKKJ = 0 0.01863E-09 I1: Chi_aa = 0 -0.0414 I1: Chi_bb-cc= 0 -3.91148 I1: Xab = 0 0.0 # B3LYP calc scaled to Xb-Xc = 3.16 I1: XJ.aa = 0 0.0 I1: XK.aa = 0 0.0 I1: XJ.b-c = 0 0.0 I1: Maa = 0 0.0 I1: Mbb-Mcc = 0 0.0 I1: Trace(M) = 0 0.0 I1: X.d = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 B3LYP: mu.a = 1 2.682186 -2.895 mu.b = 1 2.850670 2.919 mu.c = 1 0.391140 0.444 d = 0 26.9776 k = 0 0.0 ! ! Rotational and centrifugal parameters are fixed at values from ! A-reduction refit of data from Ordu et al., A&A 541 (2012) A121:1-8 ! !------------------------------------------------------------- ! 110 <- 000 cR !------------------------------------------------------------- 1 1 0 0 0 0 0 0 2 0 9423.2333 0.0 1 1 1 0 0 0 0 4 0 2 0 9424.1227 0.0 1 1 1 0 0 0 0 2 0 2 0 9424.7156 0.0 1 1 1 0 0 0 0 0 0 2 0 9423.6448 515.6 1 1 1 0 0 0 0 0 0 2 0 9423.7427 619.9 1 1 1 0 0 0 0 0 0 2 0 9423.8215 718.0 1 1 1 0 0 0 0 0 0 2 0 9423.8874 807.7 1 1 1 0 0 0 0 0 0 2 0 9423.9551 911.6 1 1 1 0 0 0 0 2 2 2 2 9425.0796 412.9 1 1 1 0 0 0 0 2 2 2 2 9425.2936 500.8 1 1 1 0 0 0 0 4 0 2 0 9424.3778 403.6 1 1 1 0 0 0 0 4 0 2 0 9424.5976 515.6 1 1 1 0 0 0 0 4 0 2 0 9424.8884 617.7 1 1 1 0 0 0 0 4 2 2 2 9424.3162 403.6 1 1 1 0 0 0 0 4 2 2 2 9424.3841 515.6 1 1 1 0 0 0 0 4 2 2 2 9424.4411 619.9 1 1 1 0 0 0 0 4 2 2 2 9424.4875 709.3 1 1 1 0 0 0 0 4 2 2 2 9424.5388 807.7 1 1 1 0 0 0 0 4 2 2 2 9424.5942 915.4 1 !------------------------------------------------------------- ! 312 <- 211 aR !------------------------------------------------------------- 3 1 2 2 1 1 8 0 6 0 10375.7222 0.0 1 3 1 2 2 1 1 6 0 4 0 10375.7336 0.0 1 3 1 2 2 1 1 4 0 2 0 10375.8460 0.0 1 3 1 2 2 1 1 4 0 2 0 10375.7337 1621.7 1 3 1 2 2 1 1 4 0 2 0 10375.6810 2730.2 1 3 1 2 2 1 1 4 2 2 2 10375.3660 1621.7 1 3 1 2 2 1 1 4 2 2 2 10375.1240 2219.5 1 ! same Stark lobe but label switch 3 1 2 2 1 1 4 2 4 2 10374.8738 2730.5 1 3 1 2 2 1 1 6 0 4 0 10375.4585 1621.7 1 3 1 2 2 1 1 6 0 4 0 10375.2200 2219.5 1 3 1 2 2 1 1 6 0 4 0 10374.9517 2730.5 1 3 1 2 2 1 1 6 2 4 2 10375.0084 1621.7 1 3 1 2 2 1 1 6 2 4 2 10374.1135 2219.5 1 3 1 2 2 1 1 6 4 4 4 10374.8957 1621.7 1 3 1 2 2 1 1 6 4 4 4 10374.1684 2219.5 1 3 1 2 2 1 1 8 0 6 0 10375.3130 2219.5 1 3 1 2 2 1 1 8 0 6 0 10375.0514 2730.5 1 3 1 2 2 1 1 8 2 6 2 10375.5954 1621.7 1 3 1 2 2 1 1 8 2 6 2 10375.5726 2730.2 1 3 1 2 2 1 1 8 4 6 4 10375.3926 1621.7 1 3 1 2 2 1 1 8 4 6 4 10375.1631 2219.5 1 3 1 2 2 1 1 8 4 6 4 10374.9213 2730.5 1 3 1 2 2 1 1 8 6 6 6 10374.7445 1621.7 1 3 1 2 2 1 1 8 6 6 6 10373.8723 2219.5 1 !------------------------------------------------------------- ! 212 <- 101 bR !------------------------------------------------------------- 2 1 2 1 0 1 4 0 4 0 12297.7820 0.0 1 2 1 2 1 0 1 4 0 2 0 12297.7948 0.0 1 2 1 2 1 0 1 6 0 4 0 12298.4177 0.0 1 2 1 2 1 0 1 2 0 0 0 12298.7520 0.0 1 2 1 2 1 0 1 2 0 2 0 12298.7827 0.0 1 2 1 2 1 0 1 2 0 0 0 12298.9129 1006.5 1 2 1 2 1 0 1 2 0 0 0 12299.2063 1621.8 1 2 1 2 1 0 1 2 2 2 2 12298.7167 1006.5 1 2 1 2 1 0 1 2 2 2 2 12298.7659 1621.8 1 2 1 2 1 0 1 2 2 2 2 12298.9161 2121.5 1 2 1 2 1 0 1 2 2 2 2 12299.0911 2533.4 1 ! same Stark lobe but label switch 2 1 2 1 0 1 4 2 2 2 12299.2995 2932.6 1 2 1 2 1 0 1 4 2 2 2 12299.5456 3331.2 1 2 1 2 1 0 1 4 0 2 0 12298.0610 1621.8 1 2 1 2 1 0 1 4 0 2 0 12298.2484 2121.5 1 2 1 2 1 0 1 4 0 2 0 12298.4375 2533.4 1 2 1 2 1 0 1 4 0 2 0 12298.6558 2932.6 1 2 1 2 1 0 1 4 0 2 0 12298.9049 3331.2 1 2 1 2 1 0 1 4 2 2 2 12297.7776 1006.5 1 2 1 2 1 0 1 4 2 4 2 12297.4339 1006.5 1 2 1 2 1 0 1 4 4 4 4 12297.6051 1006.5 1 2 1 2 1 0 1 4 4 4 4 12297.2532 1621.8 1 2 1 2 1 0 1 4 4 4 4 12296.7994 2121.5 1 2 1 2 1 0 1 6 0 4 0 12297.5255 2121.5 1 2 1 2 1 0 1 6 2 4 2 12297.4717 2533.4 1 2 1 2 1 0 1 6 2 4 2 12297.2109 2932.6 1 2 1 2 1 0 1 6 2 4 2 12296.9131 3335.6 1 2 1 2 1 0 1 6 4 4 4 12298.4399 1006.5 1 2 1 2 1 0 1 6 4 4 4 12298.5421 1621.8 1 2 1 2 1 0 1 6 4 4 4 12298.7118 2121.5 1 2 1 2 1 0 1 6 4 4 4 12298.8822 2533.4 1 2 1 2 1 0 1 6 4 4 4 12299.0910 2932.6 1 2 1 2 1 0 1 6 4 4 4 12299.3386 3331.2 1 !------------------------------------------------------------- ! 313 <- 202 bR !------------------------------------------------------------- 3 1 3 2 0 2 6 0 4 0 15291.7150 0.0 1 3 1 3 2 0 2 8 0 6 0 15292.3471 0.0 1 3 1 3 2 0 2 4 0 2 0 15292.5605 0.0 1 3 1 3 2 0 2 4 0 2 0 15292.2133 1510.1 1 3 1 3 2 0 2 4 0 2 0 15291.5918 2524.2 1 3 1 3 2 0 2 6 0 4 0 15291.3425 1510.1 1 3 1 3 2 0 2 6 0 4 0 15291.0405 2028.4 1 3 1 3 2 0 2 6 0 4 0 15290.1959 3035.4 1 3 1 3 2 0 2 6 2 4 2 15291.0230 1510.1 1 3 1 3 2 0 2 6 2 4 2 15290.4705 2028.4 1 3 1 3 2 0 2 6 2 4 2 15289.7848 2524.2 1 3 1 3 2 0 2 6 4 4 4 15292.3017 2524.2 1 3 1 3 2 0 2 6 4 4 4 15292.4667 3036.6 1 3 1 3 2 0 2 8 0 6 0 15291.7350 1510.1 1 3 1 3 2 0 2 8 0 6 0 15289.8778 3035.4 1 3 1 3 2 0 2 8 4 6 4 15291.5961 2028.4 1 3 1 3 2 0 2 8 4 6 4 15291.1976 2524.6 1 3 1 3 2 0 2 8 4 6 4 15290.6964 3035.4 1 3 1 3 2 0 2 8 6 6 6 15292.5887 1510.1 1 3 1 3 2 0 2 8 6 6 6 15292.7898 2028.4 1 3 1 3 2 0 2 8 6 6 6 15293.0500 2524.2 1 3 1 3 2 0 2 8 6 6 6 15293.0500 2524.2 1 3 1 3 2 0 2 8 6 6 6 15293.3686 3036.6 1 end