Vibrational Frequencies calculated at MP3=FULL/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 |
1397 |
1304 |
278.71 |
|
|
|
| 2 |
A1 |
800 |
747 |
64.21 |
|
|
|
| 3 |
A1 |
614 |
573 |
5.66 |
|
|
|
| 4 |
A1 |
566 |
528 |
36.18 |
|
|
|
| 5 |
A1 |
194 |
181 |
0.13 |
|
|
|
| 6 |
A2 |
547 |
511 |
0.00 |
|
|
|
| 7 |
B1 |
917 |
856 |
268.21 |
|
|
|
| 8 |
B1 |
547 |
511 |
33.11 |
|
|
|
| 9 |
B1 |
243 |
227 |
0.95 |
|
|
|
| 10 |
B2 |
880 |
822 |
529.60 |
|
|
|
| 11 |
B2 |
639 |
596 |
40.22 |
|
|
|
| 12 |
B2 |
560 |
523 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3951.6 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 3689.6 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.