pyruvonitrile A-state --------------------------------------------- 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 = 5 Excess in F and J over value in data = 2 Dump options (0,1,2,3) = 0 Freq. contributions options (0,1,2) = 0 Number of transitions = 45 21 *-------------*-*------------------------ ---- A = 0 10185.86597 B = 0 4157.70716 C = 0 3002.760177 DJ = 0 0.836735E-3 DJK = 0 18.02136E-3 DK = 0 -6.6654E-3 dJ = 0 0.276439E-3 dK = 0 10.68129E-3 HJ = 0 0.001770E-6 HJK = 0 0.22178E-6 HKJ = 0 -0.3981E-6 HK = 0 0.2759E-6 hJ = 0 0.0008984E-6 hJK = 0 0.12274E-6 hK = 0 0.6295E-6 LKKJ = 0 0.0000 I1: X.aa = 0 -4.5716 I1: Xbb-Xcc = 0 -0.93788 I1: Xab = 0 -0.52 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 experiment JCP1959 mu.a = 1 2.458474739 2.42 mu.b = 1 2.443287891 2.46 mu.c = 0 0.0 0.0 d = 0 26.954 k = 0 0.0 1 1 1 0 0 0 2 2 2 2 13189.0706 0.0 1 1 1 1 0 0 0 2 2 2 2 13189.3931 1999.2 1 1 1 1 0 0 0 2 2 2 2 13190.0654 3001.1 1 ! 1 1 1 0 0 0 2 0 2 0 13188.3838 1399.9 1 1 1 1 0 0 0 2 0 2 0 13187.6484 2000.1 1 ! 1 1 1 0 0 0 4 0 2 0 13188.5260 0.0 1 1 1 1 0 0 0 4 0 2 0 13188.8765 1998.7 1 1 1 1 0 0 0 4 0 2 0 13189.5357 3001.1 1 ! 1 1 1 0 0 0 0 0 2 0 13187.7029 0.0 1 1 1 1 0 0 0 0 0 2 0 13187.1758 1399.8 1 1 1 1 0 0 0 0 0 2 0 13186.5044 2000.2 1 1 1 1 0 0 0 0 0 2 0 13185.8999 2399.0 1 ! 2 0 2 1 0 1 2 2 2 2 14172.6303 0.0 1 2 0 2 1 0 1 2 2 2 2 14172.6475 2002.7 1 2 0 2 1 0 1 2 2 2 2 14172.8506 2995.9 1 2 0 2 1 0 1 2 2 2 2 14173.3511 4001.1 1 2 0 2 1 0 1 2 2 2 2 14174.1612 5002.0 1 ! 2 0 2 1 0 1 4 0 2 0 14170.3314 0.0 1 2 0 2 1 0 1 4 0 2 0 14171.3155 2999.9 1 2 0 2 1 0 1 4 0 2 0 14172.0825 4002.9 1 2 0 2 1 0 1 4 0 2 0 14173.0635 5003.0 1 ! 2 0 2 1 0 1 4 2 2 2 14170.8404 3599.4 1 2 0 2 1 0 1 4 2 2 2 14170.9702 4001.8 1 2 0 2 1 0 1 4 2 2 2 14171.3047 5000.7 1 ! 2 0 2 1 0 1 6 4 4 4 14170.4391 0.0 1 2 0 2 1 0 1 6 4 4 4 14171.2373 2999.9 1 2 0 2 1 0 1 6 4 4 4 14171.9271 4002.9 1 2 0 2 1 0 1 6 4 4 4 14172.8501 5003.0 1 ! 2 0 2 1 0 1 6 2 4 2 14170.5044 3001.7 1 2 0 2 1 0 1 6 2 4 2 14170.4463 3600.2 1 2 0 2 1 0 1 6 2 4 2 14170.3911 4000.8 1 2 0 2 1 0 1 6 2 4 2 14170.2105 4998.8 1 ! 2 0 2 1 0 1 2 0 0 0 14169.2016 0.0 1 2 0 2 1 0 1 2 0 0 0 14169.4424 2000.2 1 2 0 2 1 0 1 2 0 0 0 14169.6133 2999.9 1 2 0 2 1 0 1 2 0 0 0 14169.6689 3600.3 1 2 0 2 1 0 1 2 0 0 0 14169.5943 4999.1 1 ! 2 0 2 1 0 1 4 2 4 2 14168.9588 0.0 1 2 0 2 1 0 1 4 2 4 2 14168.9284 2000.5 0 2 0 2 1 0 1 4 2 4 2 14168.3999 3600.7 1 2 0 2 1 0 1 4 2 4 2 14168.1245 4002.6 1 2 0 2 1 0 1 4 2 4 2 14167.7954 4400.2 1 2 0 2 1 0 1 4 2 4 2 14167.1900 4995.1 1 ! 2 0 2 1 0 1 4 4 4 4 14169.1475 2000.2 1 2 0 2 1 0 1 4 4 4 4 14169.3398 2999.9 1 ! ! J' K-1' K+1' J K-1 K+1 F' M.F' F M.F ! Frequency VOLMIN VOLMAX ITYPRE NVSTEP FLOWER FUPPER ! ! *** F and MF in units of 1/2 ***