Vibrational Frequencies calculated at MP2/3-21G*
| 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 |
2938 |
2795 |
252.87 |
|
|
|
| 2 |
A1 |
1581 |
1504 |
176.36 |
|
|
|
| 3 |
A1 |
1133 |
1078 |
271.44 |
|
|
|
| 4 |
A1 |
550 |
523 |
13.82 |
|
|
|
| 5 |
E |
2948 |
2805 |
137.52 |
|
|
|
| 5 |
E |
2948 |
2805 |
137.52 |
|
|
|
| 6 |
E |
1610 |
1532 |
3.94 |
|
|
|
| 6 |
E |
1610 |
1532 |
3.94 |
|
|
|
| 7 |
E |
1214 |
1154 |
4.57 |
|
|
|
| 7 |
E |
1214 |
1154 |
4.57 |
|
|
|
| 8 |
E |
154 |
146 |
34.55 |
|
|
|
| 8 |
E |
154 |
146 |
34.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9026.7 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 8587.1 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.