Vinyl isocyanate, C2H3NCO, consists of two conformers, trans and cis; the latter is about 301 cm-1 higher in energy, see Vávra et al.. v = 0, both v = 0, trans v = 0, cis TEMPERATURE - Q(SPIN-ROT.) - Q(SPIN-ROT.) - Q(SPIN-ROT.) 300.000 62500.3370 46450.5158 16049.8212 225.000 36581.6764 30146.5885 6435.0879 150.000 17733.8930 16397.8411 1336.0519 75.000 5820.7144 5794.4284 26.2860 37.500 2048.9122 2048.8833 0.0289 18.750 724.9791 724.9791 0.0000 9.375 256.8095 256.8095 0.0000 5.000 100.3733 100.3733 0.0000 2.725 40.6496 40.6496 0.0000 ------------------------------------------------------------------- Vibrational contributions to the partition function of trans vinyl isocyanate Vibrational correction factors are taken from (1): TEMPERATURE F_vib 300.000 9.03 225.000 4.89 150.000 2.65 75.000 1.39 37.500 1.06 18.750 1.00 9.375 1.00 5.000 1.00 2.725 1.00 Their values were estimated from quantum-chemical calculations using anharmonic frequencies of the eighteen normal vibrational modes which are: Mode / Freq.(cm-1) 1 3149.9 2 3079.0 3 3051.5 4 2301.7 5 1635.6 6 1490.3 7 1408.3 8 1328.3 9 1109.3 10 853.5 11 656.0 12 453.1 13 136.5 14 972.1 15 915.6 16 698.4 17 601.1 18 78.3 The experimental values for the two lowest vibratinal modes are available from microwave relative intensity measurements in (2). While there is an agreement between the literature value and calculated value for nu_18 mode, a discrepancy is found for nu_13 mode. Details are discussed in Vávra et al..