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' |
3242 |
3017 |
34.71 |
|
|
|
2 |
A' |
1222 |
1137 |
91.34 |
|
|
|
3 |
A' |
1086 |
1011 |
13.91 |
|
|
|
4 |
A' |
548 |
510 |
5.80 |
|
|
|
5 |
A" |
1425 |
1326 |
106.39 |
|
|
|
6 |
A" |
1254 |
1167 |
169.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4388.9 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4083.9 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.