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*******************
- Thermochemistry -
*******************
temperature 298.150 kelvin
pressure 1.00000 atm
molecular mass (principal isotopes) 204.14000 amu
principal moments of inertia (nuclei only) in amu-A**2:
223.42 409.63 586.88
rotational symmetry number 1
Warning-- assumption of classical behavior for rotation
may cause significant error
rotational temperatures (kelvin) 0.10857 0.05921 0.04133
zero point vibrational energy 139324.3 (joules/mol)
33.27752 (kcal/mol)
0.0530650 (hartree/particle)
Warning-- 33 vibrations have low frequencies and may represent hindered
internal rotations. The contributions printed below assume that these
really are vibrations.
freq. E Cv S
cm**-1 kcal/mol cal/mol-kelvin cal/mol-kelvin
--------------------------------------------------------------------------------
Total 49.108 71.693 203.119
translational 0.888 2.979 41.818
rotational 0.888 2.979 29.263
vibrational 47.332 65.735 132.039
1 1.350 0.592 1.986 11.982
2 1.689 0.592 1.986 11.536
3 2.879 0.592 1.986 10.477
4 18.656 0.592 1.985 6.766
5 24.553 0.593 1.984 6.221
6 26.881 0.593 1.983 6.042
7 28.371 0.593 1.983 5.935
8 34.336 0.593 1.981 5.557
9 38.929 0.594 1.980 5.308
10 45.042 0.594 1.978 5.019
11 53.192 0.595 1.975 4.691
12 61.146 0.596 1.972 4.416
13 65.716 0.597 1.969 4.274
14 80.643 0.600 1.961 3.871
15 81.536 0.600 1.960 3.850
16 93.225 0.602 1.953 3.587
17 107.264 0.605 1.942 3.314
18 114.133 0.607 1.936 3.194
19 140.825 0.615 1.911 2.789
20 150.792 0.618 1.900 2.659
21 170.834 0.625 1.877 2.423
22 182.652 0.630 1.862 2.298
23 200.063 0.637 1.838 2.130
24 219.172 0.646 1.810 1.963
25 240.518 0.657 1.777 1.797
26 263.113 0.670 1.739 1.639
27 301.445 0.693 1.669 1.407
28 324.046 0.708 1.626 1.288
29 375.406 0.746 1.521 1.056
30 412.154 0.776 1.442 0.917
31 473.454 0.830 1.307 0.727
32 530.082 0.885 1.182 0.586
33 561.435 0.917 1.113 0.520
34 659.208 1.024 0.908 0.357
35 667.123 1.033 0.892 0.347
36 722.689 1.098 0.785 0.280
37 782.418 1.171 0.679 0.221
38 847.601 1.253 0.574 0.171
39 868.422 1.280 0.543 0.158
40 1006.955 1.462 0.369 0.091
41 1077.239 1.557 0.299 0.068
42 1214.995 1.747 0.195 0.039
43 1278.752 1.836 0.158 0.030
44 1369.984 1.964 0.117 0.020
45 1505.498 2.155 0.073 0.011
46 1664.657 2.381 0.041 0.006
47 1807.252 2.585 0.025 0.003
48 2378.321 3.400 0.003 0.000
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