Vibrational Frequencies calculated at MP2/SDD
| 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 |
3005 |
2901 |
19.93 |
|
|
|
| 2 |
A1 |
1205 |
1163 |
0.47 |
|
|
|
| 3 |
A1 |
483 |
466 |
7.85 |
|
|
|
| 4 |
E |
3129 |
3020 |
17.11 |
|
|
|
| 4 |
E |
3129 |
3020 |
17.11 |
|
|
|
| 5 |
E |
1489 |
1438 |
6.24 |
|
|
|
| 5 |
E |
1489 |
1438 |
6.24 |
|
|
|
| 6 |
E |
654 |
631 |
0.72 |
|
|
|
| 6 |
E |
654 |
631 |
0.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7618.1 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 7353.8 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.