Vibrational Frequencies calculated at MP2/CEP-31G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3666 |
3542 |
19.68 |
68.11 |
0.68 |
0.81 |
| 2 |
A' |
3493 |
3375 |
0.93 |
195.61 |
0.22 |
0.35 |
| 3 |
A' |
2907 |
2809 |
190.19 |
138.57 |
0.47 |
0.64 |
| 4 |
A' |
1751 |
1692 |
25.56 |
14.87 |
0.37 |
0.54 |
| 5 |
A' |
1441 |
1393 |
57.71 |
15.89 |
0.73 |
0.85 |
| 6 |
A' |
1342 |
1297 |
32.74 |
18.95 |
0.26 |
0.42 |
| 7 |
A' |
1085 |
1048 |
23.68 |
9.89 |
0.73 |
0.85 |
| 8 |
A" |
1151 |
1112 |
24.07 |
0.25 |
0.75 |
0.86 |
| 9 |
A" |
934 |
902 |
301.73 |
0.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8884.6 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8585.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.