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' |
4061 |
3778 |
0.00 |
|
|
|
| 2 |
A' |
706 |
657 |
0.00 |
|
|
|
| 3 |
A' |
630 |
586 |
0.00 |
|
|
|
| 4 |
A" |
346 |
322 |
541.12 |
|
|
|
| 5 |
A" |
291 |
271 |
0.91 |
|
|
|
| 6 |
E' |
4059 |
3777 |
130.68 |
|
|
|
| 6 |
E' |
4059 |
3777 |
130.68 |
|
|
|
| 7 |
E' |
944 |
878 |
211.93 |
|
|
|
| 7 |
E' |
944 |
878 |
211.93 |
|
|
|
| 8 |
E' |
645 |
601 |
261.58 |
|
|
|
| 8 |
E' |
645 |
601 |
261.58 |
|
|
|
| 9 |
E' |
221 |
206 |
40.40 |
|
|
|
| 9 |
E' |
221 |
206 |
40.40 |
|
|
|
| 10 |
E" |
372 |
347 |
0.00 |
|
|
|
| 10 |
E" |
372 |
347 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9259.3 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8615.8 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.