Vibrational Frequencies calculated at MP2/STO-3G
| 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 |
3343 |
2915 |
8.92 |
|
|
|
| 2 |
A1 |
1391 |
1213 |
133.73 |
|
|
|
| 3 |
A1 |
651 |
568 |
0.50 |
|
|
|
| 4 |
E |
3496 |
3048 |
2.52 |
|
|
|
| 4 |
E |
3496 |
3048 |
2.52 |
|
|
|
| 5 |
E |
1743 |
1520 |
19.62 |
|
|
|
| 5 |
E |
1743 |
1520 |
19.62 |
|
|
|
| 6 |
E |
642 |
559 |
333.06 |
|
|
|
| 6 |
E |
642 |
559 |
333.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8573.5 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 7475.3 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.