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' |
3953 |
3683 |
49.47 |
|
|
|
| 2 |
A' |
3570 |
3326 |
0.76 |
|
|
|
| 3 |
A' |
1724 |
1606 |
24.59 |
|
|
|
| 4 |
A' |
1438 |
1340 |
28.96 |
|
|
|
| 5 |
A' |
1185 |
1104 |
142.08 |
|
|
|
| 6 |
A' |
991 |
923 |
11.43 |
|
|
|
| 7 |
A" |
3665 |
3414 |
2.27 |
|
|
|
| 8 |
A" |
1364 |
1270 |
0.13 |
|
|
|
| 9 |
A" |
454 |
423 |
214.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9171.3 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8544.0 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.