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 |
3458 |
3341 |
14.44 |
|
|
|
| 2 |
A1 |
1412 |
1364 |
57.71 |
|
|
|
| 3 |
A1 |
570 |
550 |
13.48 |
|
|
|
| 4 |
E |
3610 |
3489 |
42.62 |
|
|
|
| 4 |
E |
3610 |
3489 |
42.62 |
|
|
|
| 5 |
E |
1707 |
1649 |
48.32 |
|
|
|
| 5 |
E |
1707 |
1649 |
48.32 |
|
|
|
| 6 |
E |
849 |
820 |
70.74 |
|
|
|
| 6 |
E |
849 |
820 |
70.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8885.4 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8585.9 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.