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Table 2

Partition functions and abundances for the two isomers of vinyl isocyanate.

Trans isomer Cis isomer
T (K) Qrot Qvib (%)(a) Qrot(b) Qvib (%)
300.000 46450.52 9.03 74 16049.82 9.22 26 62500.34 9.08
225.000 30146.59 4.89 82 6435.09 5.00 18 36581.68 4.91
150.000 16397.84 2.65 92 1336.05 2.69 8 17733.89 2.65
75.000 5794.43 1.39 100 26.29 1.38 0 5820.71 1.39
37.500 2048.88 1.06 100 0.03 1.05 0 2048.91 1.06
18.750 724.98 1.00 100 0.00 1.00 0 724.98 1.00
9.375 256.81 1.00 100 0.00 1.00 0 256.81 1.00
5.000 100.37 1.00 100 0.00 1.00 0 100.37 1.00
2.725 40.65 1.00 100 0.00 1.00 0 40.65 1.00

Notes. (a)Isomer abundance calculated as where Qtot = Qrot × Qvib. (b)Corrected for the energy difference between the trans and cis isomer, i.e., the 00,o level is set to 301 cm−1.

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