Table 2
Partition functions and abundances for the two conformers of acrylamide.
| Syn conformer | Skew conformer | ||||||
|---|---|---|---|---|---|---|---|
| T (K) | Qrot | Qvib | (%) (a) | Qrot (b) | Qvib | (%) | |
| 300.000 | 74 866.65 | 8.11 | 89 | 10 980.80 | 6.65 | 11 | |
| 225.000 | 48 631.40 | 3.97 | 95 | 2962.15 | 3.37 | 5 | |
| 150.000 | 26 465.75 | 2.08 | 99 | 278.14 | 1.86 | 1 | |
| 75.000 | 9356.70 | 1.23 | 100 | 0.51 | 1.18 | 0 | |
| 37.500 | 3309.64 | 1.03 | 100 | 0.00 | 1.02 | 0 | |
| 18.750 | 1171.54 | 1.00 | 100 | 0.00 | 1.00 | 0 | |
| 9.375 | 415.26 | 1.00 | 100 | 0.00 | 1.00 | 0 | |
Notes. (a)Conformer abundance calculated as 
where Qtot is the total partition function for a given conformer obtained as the product of Qrot and Qvib. (b)Accounts for the ground state tunneling doublet corrected for the energy of the skew conformer of Eskew = 543 cm−1 taken from Marstokk et al. (2000).
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