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 |
A |
3790 |
3593 |
65.34 |
|
|
|
| 2 |
A |
1200 |
1137 |
173.02 |
|
|
|
| 3 |
A |
1155 |
1095 |
78.74 |
|
|
|
| 4 |
A |
797 |
755 |
134.78 |
|
|
|
| 5 |
A |
516 |
489 |
65.45 |
|
|
|
| 6 |
A |
425 |
402 |
19.05 |
|
|
|
| 7 |
A |
372 |
352 |
6.30 |
|
|
|
| 8 |
A |
253 |
240 |
79.42 |
|
|
|
| 9 |
B |
3786 |
3589 |
186.71 |
|
|
|
| 10 |
B |
1462 |
1385 |
292.23 |
|
|
|
| 11 |
B |
1166 |
1105 |
95.98 |
|
|
|
| 12 |
B |
846 |
802 |
346.22 |
|
|
|
| 13 |
B |
529 |
502 |
26.19 |
|
|
|
| 14 |
B |
480 |
455 |
51.76 |
|
|
|
| 15 |
B |
317 |
301 |
77.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8546.5 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8101.2 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.