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' |
3318 |
3113 |
7.61 |
|
|
|
| 2 |
A' |
3287 |
3084 |
3.50 |
|
|
|
| 3 |
A' |
1788 |
1678 |
46.34 |
|
|
|
| 4 |
A' |
1418 |
1331 |
23.92 |
|
|
|
| 5 |
A' |
1304 |
1223 |
24.63 |
|
|
|
| 6 |
A' |
1123 |
1054 |
83.19 |
|
|
|
| 7 |
A' |
846 |
794 |
16.47 |
|
|
|
| 8 |
A' |
676 |
635 |
19.94 |
|
|
|
| 9 |
A' |
204 |
192 |
1.61 |
|
|
|
| 10 |
A" |
900 |
844 |
0.26 |
|
|
|
| 11 |
A" |
782 |
734 |
40.08 |
|
|
|
| 12 |
A" |
460 |
432 |
8.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8053.2 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 7556.3 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.