Vibrational Frequencies calculated at MP4/aug-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' |
3593 |
3496 |
|
|
|
|
| 2 |
A' |
3448 |
3355 |
|
|
|
|
| 3 |
A' |
2922 |
2844 |
|
|
|
|
| 4 |
A' |
1686 |
1641 |
|
|
|
|
| 5 |
A' |
1422 |
1384 |
|
|
|
|
| 6 |
A' |
1389 |
1352 |
|
|
|
|
| 7 |
A' |
1065 |
1037 |
|
|
|
|
| 8 |
A" |
1158 |
1127 |
|
|
|
|
| 9 |
A" |
787 |
766 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8735.7 cm
-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 8501.6 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.