Vibrational Frequencies calculated at MP3=FULL/6-311G**
| 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' |
3957 |
3957 |
147.39 |
|
|
|
| 2 |
A' |
3214 |
3214 |
6.34 |
|
|
|
| 3 |
A' |
1831 |
1831 |
354.86 |
|
|
|
| 4 |
A' |
1383 |
1383 |
2.48 |
|
|
|
| 5 |
A' |
1083 |
1083 |
163.46 |
|
|
|
| 6 |
A' |
954 |
954 |
15.04 |
|
|
|
| 7 |
A' |
640 |
640 |
84.76 |
|
|
|
| 8 |
A' |
368 |
368 |
15.73 |
|
|
|
| 9 |
A" |
3299 |
3299 |
0.00 |
|
|
|
| 10 |
A" |
798 |
798 |
49.64 |
|
|
|
| 11 |
A" |
629 |
629 |
86.72 |
|
|
|
| 12 |
A" |
327 |
327 |
1.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9241.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9241.0 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.