Vibrational Frequencies calculated at MP3/6-31+G**
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' |
3825 |
3559 |
289.62 |
|
|
|
2 |
A' |
2093 |
1947 |
986.57 |
|
|
|
3 |
A' |
909 |
846 |
6.86 |
|
|
|
4 |
A' |
611 |
568 |
459.10 |
|
|
|
5 |
A' |
443 |
412 |
114.62 |
|
|
|
6 |
A" |
463 |
430 |
5.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4171.3 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3881.4 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.