Vibrational Frequencies calculated at MP4=FULL/aug-cc-pVDZ
| 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 |
1769 |
1725 |
|
|
|
|
| 2 |
A1 |
1002 |
978 |
|
|
|
|
| 3 |
A1 |
605 |
590 |
|
|
|
|
| 4 |
A1 |
424 |
414 |
|
|
|
|
| 5 |
A1 |
254 |
247 |
|
|
|
|
| 6 |
A2 |
153 |
150 |
|
|
|
|
| 7 |
B1 |
547 |
533 |
|
|
|
|
| 8 |
B1 |
312 |
304 |
|
|
|
|
| 9 |
B2 |
1288 |
1256 |
|
|
|
|
| 10 |
B2 |
985 |
960 |
|
|
|
|
| 11 |
B2 |
453 |
442 |
|
|
|
|
| 12 |
B2 |
179 |
175 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3985.2 cm
-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 3886.4 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.