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' |
3651 |
3466 |
25.83 |
66.00 |
0.67 |
0.80 |
| 2 |
A' |
3491 |
3315 |
0.68 |
181.68 |
0.21 |
0.35 |
| 3 |
A' |
3009 |
2856 |
134.95 |
118.30 |
0.46 |
0.63 |
| 4 |
A' |
1715 |
1628 |
21.78 |
12.00 |
0.39 |
0.56 |
| 5 |
A' |
1434 |
1362 |
34.55 |
16.27 |
0.67 |
0.81 |
| 6 |
A' |
1421 |
1349 |
20.00 |
10.41 |
0.19 |
0.33 |
| 7 |
A' |
1065 |
1011 |
23.30 |
9.14 |
0.70 |
0.82 |
| 8 |
A" |
1171 |
1112 |
16.62 |
0.22 |
0.75 |
0.86 |
| 9 |
A" |
807 |
766 |
223.87 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8881.7 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8432.3 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.