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 |
A |
3144 |
2990 |
31.99 |
|
|
|
| 2 |
A |
3120 |
2968 |
24.87 |
|
|
|
| 3 |
A |
3053 |
2904 |
4.33 |
|
|
|
| 4 |
A |
1620 |
1541 |
5.21 |
|
|
|
| 5 |
A |
1547 |
1472 |
11.24 |
|
|
|
| 6 |
A |
1495 |
1422 |
4.71 |
|
|
|
| 7 |
A |
1056 |
1004 |
1.55 |
|
|
|
| 8 |
A |
943 |
898 |
4.72 |
|
|
|
| 9 |
A |
799 |
760 |
62.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8388.5 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7980.0 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.