Vibrational Frequencies calculated at MP3=FULL/6-31G
| 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' |
3656 |
3656 |
16.62 |
|
|
|
| 2 |
A' |
3498 |
3498 |
1.32 |
|
|
|
| 3 |
A' |
2845 |
2845 |
167.62 |
|
|
|
| 4 |
A' |
1811 |
1811 |
21.96 |
|
|
|
| 5 |
A' |
1459 |
1459 |
38.66 |
|
|
|
| 6 |
A' |
1418 |
1418 |
25.48 |
|
|
|
| 7 |
A' |
1110 |
1110 |
21.29 |
|
|
|
| 8 |
A" |
1168 |
1168 |
13.28 |
|
|
|
| 9 |
A" |
951 |
951 |
304.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8957.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8957.4 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.