Vibrational Frequencies calculated at MP3/cc-pVTZ
| 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 |
3951 |
3733 |
63.53 |
|
|
|
| 2 |
A |
3331 |
3146 |
11.21 |
|
|
|
| 3 |
A |
3189 |
3012 |
19.38 |
|
|
|
| 4 |
A |
1526 |
1442 |
11.53 |
|
|
|
| 5 |
A |
1403 |
1326 |
32.81 |
|
|
|
| 6 |
A |
1243 |
1174 |
106.66 |
|
|
|
| 7 |
A |
1083 |
1023 |
44.81 |
|
|
|
| 8 |
A |
621 |
587 |
71.43 |
|
|
|
| 9 |
A |
422 |
399 |
70.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8384.0 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 7920.4 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.