Vibrational Frequencies calculated at MP3=FULL/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' |
3283 |
3283 |
3.38 |
|
|
|
2 |
A' |
3153 |
3153 |
1.86 |
|
|
|
3 |
A' |
1612 |
1612 |
1.35 |
|
|
|
4 |
A' |
1487 |
1487 |
3.35 |
|
|
|
5 |
A' |
1245 |
1245 |
7.34 |
|
|
|
6 |
A' |
641 |
641 |
23.95 |
|
|
|
7 |
A' |
420 |
420 |
1.10 |
|
|
|
8 |
A" |
1101 |
1101 |
29.05 |
|
|
|
9 |
A" |
641 |
641 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6791.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6791.1 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.