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' |
3051 |
2959 |
|
|
|
|
2 |
A' |
1640 |
1591 |
|
|
|
|
3 |
A' |
1314 |
1274 |
|
|
|
|
4 |
A' |
586 |
568 |
|
|
|
|
5 |
A' |
320 |
310 |
|
|
|
|
6 |
A" |
893 |
866 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3901.7 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 3783.8 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.