Vibrational Frequencies calculated at MP3=FULL/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' |
3266 |
3042 |
19.75 |
|
|
|
2 |
A' |
1200 |
1118 |
104.55 |
|
|
|
3 |
A' |
1072 |
999 |
10.17 |
|
|
|
4 |
A' |
548 |
510 |
6.30 |
|
|
|
5 |
A" |
1393 |
1297 |
83.46 |
|
|
|
6 |
A" |
1228 |
1144 |
241.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4353.2 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4055.4 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.