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 |
3123 |
3046 |
|
|
|
|
| 2 |
A1 |
1416 |
1381 |
|
|
|
|
| 3 |
A1 |
583 |
568 |
|
|
|
|
| 4 |
A1 |
173 |
168 |
|
|
|
|
| 5 |
A2 |
1116 |
1088 |
|
|
|
|
| 6 |
B1 |
3216 |
3136 |
|
|
|
|
| 7 |
B1 |
810 |
790 |
|
|
|
|
| 8 |
B2 |
1209 |
1179 |
|
|
|
|
| 9 |
B2 |
658 |
642 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6151.5 cm
-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 5998.9 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.