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 |
3307 |
3140 |
17.39 |
|
|
|
| 2 |
A1 |
1770 |
1681 |
55.30 |
|
|
|
| 3 |
A1 |
1271 |
1207 |
41.91 |
|
|
|
| 4 |
A1 |
1016 |
964 |
65.41 |
|
|
|
| 5 |
A1 |
225 |
214 |
2.31 |
|
|
|
| 6 |
A2 |
760 |
721 |
0.00 |
|
|
|
| 7 |
A2 |
480 |
455 |
0.00 |
|
|
|
| 8 |
B1 |
763 |
725 |
63.96 |
|
|
|
| 9 |
B2 |
3277 |
3111 |
2.67 |
|
|
|
| 10 |
B2 |
1375 |
1306 |
39.00 |
|
|
|
| 11 |
B2 |
1145 |
1087 |
121.73 |
|
|
|
| 12 |
B2 |
752 |
713 |
28.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8070.5 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7662.1 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.