Vibrational Frequencies calculated at MP4/3-21G
| 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' |
3096 |
3002 |
|
|
|
|
| 2 |
A' |
1718 |
1666 |
|
|
|
|
| 3 |
A' |
1440 |
1396 |
|
|
|
|
| 4 |
A' |
1076 |
1043 |
|
|
|
|
| 5 |
A' |
642 |
622 |
|
|
|
|
| 6 |
A" |
1038 |
1007 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4504.5 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 4368.4 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.