Vibrational Frequencies calculated at MP2/3-21G
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' |
3306 |
3156 |
2.28 |
|
|
|
2 |
A' |
1686 |
1609 |
26.32 |
|
|
|
3 |
A' |
1249 |
1192 |
73.46 |
|
|
|
4 |
A' |
966 |
922 |
4.23 |
|
|
|
5 |
A" |
3422 |
3266 |
3.12 |
|
|
|
6 |
A" |
1283 |
1224 |
1.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5955.9 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 5685.0 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.