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' |
3727 |
3472 |
34.54 |
|
|
|
| 2 |
A' |
3583 |
3338 |
0.51 |
|
|
|
| 3 |
A' |
3037 |
2829 |
118.25 |
|
|
|
| 4 |
A' |
1769 |
1648 |
26.30 |
|
|
|
| 5 |
A' |
1481 |
1380 |
29.34 |
|
|
|
| 6 |
A' |
1449 |
1350 |
40.05 |
|
|
|
| 7 |
A' |
1109 |
1033 |
18.29 |
|
|
|
| 8 |
A" |
1187 |
1106 |
10.97 |
|
|
|
| 9 |
A" |
834 |
777 |
196.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9087.7 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8466.1 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.