Vibrational Frequencies calculated at MP2/TZVP
| 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 |
3190 |
3023 |
2.88 |
|
|
|
| 2 |
A1 |
1464 |
1388 |
0.61 |
|
|
|
| 3 |
A1 |
597 |
566 |
4.50 |
|
|
|
| 4 |
A1 |
175 |
165 |
0.09 |
|
|
|
| 5 |
A2 |
1138 |
1079 |
0.00 |
|
|
|
| 6 |
B1 |
3284 |
3113 |
1.14 |
|
|
|
| 7 |
B1 |
836 |
792 |
4.31 |
|
|
|
| 8 |
B2 |
1266 |
1200 |
88.09 |
|
|
|
| 9 |
B2 |
681 |
645 |
79.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6314.6 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5985.6 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.