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 |
A1 |
2683 |
2547 |
68.90 |
|
|
|
| 2 |
A1 |
2155 |
2046 |
158.65 |
|
|
|
| 3 |
A1 |
1285 |
1220 |
44.50 |
|
|
|
| 4 |
A1 |
779 |
740 |
24.85 |
|
|
|
| 5 |
A2 |
892 |
847 |
0.00 |
|
|
|
| 6 |
B1 |
2812 |
2670 |
125.31 |
|
|
|
| 7 |
B1 |
1095 |
1039 |
2.91 |
|
|
|
| 8 |
B2 |
2049 |
1945 |
6.40 |
|
|
|
| 9 |
B2 |
768 |
729 |
3.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7258.7 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 6891.4 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.