n-butanol, TGt conformer ----------------------------------------- Fit frequencies(1) or differences(2) = 1 spin of nucleus 1 (units of 1/2) = 0 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 =500 ----------------------------------------- A = 0 12467.741559711752 B = 0 2371.517711061404 C = 0 2189.479399429485 DJ = 0 0.000756259417 DJK = 0 -0.006180283871 DK = 0 0.060254623227 dJ = 0 0.000124839613 dK = 0 0.002063149976 HJ = 0 0.000000000000 HJK = 0 0.000000000000 HKJ = 0 0.000000000000 HK = 0 0.000000000000 hJ = 0 0.000000000000 hJK = 0 0.000000000000 hK = 0 0.000000000000 LKKJ = 0 0.000000000000 --not used-- = 0 0.000000000000 --not used-- = 0 0.000000000000 --not used-- = 0 0.000000000000 --not used-- = 0 0.000000000000 --not used-- = 0 0.000000000000 --not used-- = 0 0.000000000000 --not used-- = 0 0.000000000000 --not used-- = 0 0.000000000000 --not used-- = 0 0.000000000000 --not used-- = 0 0.000000000000 --not used-- = 0 0.000000000000 --not used-- = 0 0.000000000000 --not used-- = 0 0.000000000000 --not used-- = 0 0.000000000000 --not used-- = 0 0.000000000000 mu.a = 1 0.712036829 mu.b = 1 0.897653490 mu.c = 1 0.805652861 d = 0 26.9776 k = 0 0.0 ! ! Zero field frequencies are AE averaged state frequencies from ! the Kawashima et al. JPCA 2022 paper. Assumed spectroscopic parameters are ! from refit of the AE-averaged subset from that paper limited to Ka=2. ! !----------------------------------------------------------- ! 1_11 <- 0_00 bR !----------------------------------------------------------- 1 1 1 0 0 0 2 0 0 0 14657.1738 0. 1 1 1 1 0 0 0 2 0 0 0 14657.5800 3031.1 1 1 1 1 0 0 0 2 0 0 0 14657.8993 4053.0 1 1 1 1 0 0 0 2 0 0 0 14658.3009 5056.4 1 1 1 1 0 0 0 2 0 0 0 14658.7961 6068.8 1 1 1 1 0 0 0 2 0 0 0 14659.3739 7081.5 1 1 1 1 0 0 0 2 0 0 0 14660.0380 8085.2 1 !----------------------------------------------------------- ! 1_10 <- 0_00 cR !----------------------------------------------------------- 1 1 0 0 0 0 2 0 0 0 14839.2024 0. 1 1 1 0 0 0 0 2 0 0 0 14839.5314 3027.5 1 1 1 0 0 0 0 2 0 0 0 14839.7908 4041.6 1 1 1 0 0 0 0 2 0 0 0 14840.1218 5054.9 1 1 1 0 0 0 0 2 0 0 0 14840.5315 6079.3 1 1 1 0 0 0 0 2 0 0 0 14841.0021 7067.6 1 1 1 0 0 0 0 2 0 0 0 14841.5560 8086.1 1 !----------------------------------------------------------- ! 2_11<-2_02 bQ !----------------------------------------------------------- 2 1 1 2 0 2 4 0 4 0 10462.6990 0.0 1 2 1 1 2 0 2 4 4 4 4 10462.9400 2023.2 1 2 1 1 2 0 2 4 4 4 4 10463.2327 3031.3 1 2 1 1 2 0 2 4 4 4 4 10463.6535 4046.1 1 2 1 1 2 0 2 4 4 4 4 10464.1779 5054.2 1 !----------------------------------------------------------- ! 3_03 <- 2_02 aR !----------------------------------------------------------- 3 0 3 2 0 2 6 0 4 0 13673.15690 0. 1 3 0 3 2 0 2 6 0 4 0 13673.5742 3038.4 1 3 0 3 2 0 2 6 0 4 0 13673.8924 4048.6 1 3 0 3 2 0 2 6 0 4 0 13674.3050 5060.5 1 3 0 3 2 0 2 6 0 4 0 13674.8029 6066.6 1 3 0 3 2 0 2 6 0 4 0 13676.0662 8076.8 1 3 0 3 2 0 2 6 2 4 2 13673.5102 3038.4 1 3 0 3 2 0 2 6 2 4 2 13673.7759 4048.6 1 3 0 3 2 0 2 6 2 4 2 13674.1242 5060.5 1 3 0 3 2 0 2 6 2 4 2 13674.5529 6076.2 1 3 0 3 2 0 2 6 2 4 2 13675.0529 7077.1 1 3 0 3 2 0 2 6 2 4 2 13675.6257 8076.8 1 3 0 3 2 0 2 6 4 4 4 13673.3193 3038.4 1 3 0 3 2 0 2 6 4 4 4 13673.4359 4048.6 1 3 0 3 2 0 2 6 4 4 4 13673.5922 5060.5 1 3 0 3 2 0 2 6 4 4 4 13673.7843 6076.2 1 3 0 3 2 0 2 6 4 4 4 13674.0108 7076.8 1 3 0 3 2 0 2 6 4 4 4 13674.2594 8076.8 1 ! Delta M = +1 3 0 3 2 0 2 6 4 4 2 13673.8551 5060.5 1 3 0 3 2 0 2 6 4 4 2 13674.1639 6076.2 1 3 0 3 2 0 2 6 4 4 2 13674.5261 7076.8 1 3 0 3 2 0 2 6 4 4 2 13674.9351 8076.8 1 3 0 3 2 0 2 6 6 4 4 13673.1522 3038.4 1 3 0 3 2 0 2 6 6 4 4 13673.1440 4048.6 1 3 0 3 2 0 2 6 6 4 4 13673.1389 6066.2 1 3 0 3 2 0 2 6 6 4 4 13673.1362 7074.9 1 3 0 3 2 0 2 6 6 4 4 13673.1302 8076.8 1 !----------------------------------------------------------- ! 3_12 <- 2_11 aR !----------------------------------------------------------- 3 1 2 2 1 1 6 0 4 0 13954.4458 0.0 1 3 1 2 2 1 1 6 0 4 0 13954.4750 4043.2 1 3 1 2 2 1 1 6 0 4 0 13954.4924 5060.8 1 3 1 2 2 1 1 6 0 4 0 13954.5240 6057.1 1 3 1 2 2 1 1 6 0 4 0 13954.5438 7071.1 1 3 1 2 2 1 1 6 0 4 0 13954.5806 8085.6 1 3 1 2 2 1 1 6 2 4 2 13954.3353 4043.2 1 3 1 2 2 1 1 6 2 4 2 13954.2759 5060.8 1 3 1 2 2 1 1 6 2 4 2 13954.2015 6057.1 1 3 1 2 2 1 1 6 2 4 2 13954.1182 7071.1 1 3 1 2 2 1 1 6 2 4 2 13954.0161 8085.6 1 3 1 2 2 1 1 6 4 4 4 13954.3147 2020.0 1 3 1 2 2 1 1 6 4 4 4 13953.9144 4043.2 1 3 1 2 2 1 1 6 4 4 4 13953.6188 5060.8 1 3 1 2 2 1 1 6 4 4 4 13953.2737 6057.1 1 3 1 2 2 1 1 6 4 4 4 13952.8378 7075.6 1 ! Delta M = +1 3 1 2 2 1 1 6 6 4 4 13954.0635 4043.2 1 3 1 2 2 1 1 6 6 4 4 13953.8627 5060.8 1 3 1 2 2 1 1 6 6 4 4 13953.6051 6064.7 1 !----------------------------------------------------------- ! 3_13<-2_12 aR !----------------------------------------------------------- 3 1 3 2 1 2 6 0 4 0 13408.4010 0.0 1 3 1 3 2 1 2 6 0 4 0 13408.4256 3038.8 1 3 1 3 2 1 2 6 2 4 2 13408.4949 3038.8 1 3 1 3 2 1 2 6 2 4 2 13408.5629 4043.7 1 3 1 3 2 1 2 6 2 4 2 13408.6490 5054.9 1 3 1 3 2 1 2 6 4 4 4 13408.5357 2028.4 1 3 1 3 2 1 2 6 4 4 4 13408.7018 3038.8 1 3 1 3 2 1 2 6 4 4 4 13408.9290 4043.7 1 3 1 3 2 1 2 6 4 4 4 13409.2254 5054.9 1 !----------------------------------------------------------- end frequencies: differences: d+0.02: -------------------------------------------------------------------------------- mecn19 27.07.2020: Standard deviation = 0.002354 d = 26.950508415 +- 0.001184484 0.000000000 mei17 24.07.2020: Standard deviation = 0.001700 d = 26.950998999 +- 0.001799165 0.000000000 --------------------------------------------------------------------------------