Vibrational Frequencies calculated at MP2=FULL/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 |
3410 |
3256 |
25.19 |
|
|
|
| 2 |
A1 |
1392 |
1329 |
87.05 |
|
|
|
| 3 |
A1 |
606 |
579 |
9.64 |
|
|
|
| 4 |
E |
3526 |
3367 |
62.40 |
|
|
|
| 4 |
E |
3526 |
3367 |
62.40 |
|
|
|
| 5 |
E |
1769 |
1689 |
45.87 |
|
|
|
| 5 |
E |
1769 |
1689 |
45.87 |
|
|
|
| 6 |
E |
854 |
815 |
52.64 |
|
|
|
| 6 |
E |
854 |
815 |
52.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8853.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8453.2 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.