Vibrational Frequencies calculated at MP4/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' |
3606 |
3495 |
|
|
|
|
| 2 |
A' |
3460 |
3354 |
|
|
|
|
| 3 |
A' |
2918 |
2828 |
|
|
|
|
| 4 |
A' |
1685 |
1633 |
|
|
|
|
| 5 |
A' |
1428 |
1384 |
|
|
|
|
| 6 |
A' |
1398 |
1355 |
|
|
|
|
| 7 |
A' |
1066 |
1033 |
|
|
|
|
| 8 |
A" |
1168 |
1132 |
|
|
|
|
| 9 |
A" |
794 |
770 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8761.8 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8492.0 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.