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 |
2943 |
2794 |
289.27 |
|
|
|
| 2 |
A1 |
1511 |
1435 |
98.04 |
|
|
|
| 3 |
A1 |
1180 |
1121 |
247.32 |
|
|
|
| 4 |
A1 |
421 |
399 |
35.91 |
|
|
|
| 5 |
E |
2993 |
2841 |
164.07 |
|
|
|
| 5 |
E |
2993 |
2841 |
164.07 |
|
|
|
| 6 |
E |
1515 |
1438 |
1.80 |
|
|
|
| 6 |
E |
1515 |
1438 |
1.80 |
|
|
|
| 7 |
E |
1183 |
1123 |
3.31 |
|
|
|
| 7 |
E |
1183 |
1123 |
3.31 |
|
|
|
| 8 |
E |
122 |
116 |
42.08 |
|
|
|
| 8 |
E |
122 |
116 |
42.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8840.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8393.3 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.