Vibrational Frequencies calculated at MP4=FULL/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 |
3874 |
3730 |
|
|
|
|
2 |
A |
3306 |
3183 |
|
|
|
|
3 |
A |
3182 |
3064 |
|
|
|
|
4 |
A |
1514 |
1458 |
|
|
|
|
5 |
A |
1384 |
1332 |
|
|
|
|
6 |
A |
1217 |
1172 |
|
|
|
|
7 |
A |
1069 |
1029 |
|
|
|
|
8 |
A |
593 |
571 |
|
|
|
|
9 |
A |
430 |
414 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8283.8 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 7976.5 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.