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' |
3353 |
3146 |
1.87 |
|
|
|
| 2 |
A' |
3234 |
3034 |
2.46 |
|
|
|
| 3 |
A' |
3025 |
2839 |
89.38 |
|
|
|
| 4 |
A' |
1742 |
1635 |
76.83 |
|
|
|
| 5 |
A' |
1514 |
1420 |
14.08 |
|
|
|
| 6 |
A' |
1464 |
1374 |
8.47 |
|
|
|
| 7 |
A' |
1167 |
1095 |
43.05 |
|
|
|
| 8 |
A' |
989 |
928 |
6.08 |
|
|
|
| 9 |
A' |
516 |
484 |
15.89 |
|
|
|
| 10 |
A" |
1049 |
984 |
2.33 |
|
|
|
| 11 |
A" |
718 |
674 |
46.27 |
|
|
|
| 12 |
A" |
432 |
405 |
1.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9601.4 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 9009.0 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.