Vibrational Frequencies calculated at MP3/6-31G*
| 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' |
3285 |
3083 |
6.63 |
|
|
|
| 2 |
A' |
3167 |
2972 |
8.64 |
|
|
|
| 3 |
A' |
2416 |
2268 |
21.02 |
|
|
|
| 4 |
A' |
1756 |
1648 |
19.45 |
|
|
|
| 5 |
A' |
1543 |
1448 |
10.28 |
|
|
|
| 6 |
A' |
1269 |
1191 |
6.85 |
|
|
|
| 7 |
A' |
961 |
902 |
4.44 |
|
|
|
| 8 |
A' |
632 |
593 |
3.20 |
|
|
|
| 9 |
A' |
249 |
234 |
6.47 |
|
|
|
| 10 |
A" |
1109 |
1041 |
22.74 |
|
|
|
| 11 |
A" |
790 |
741 |
0.84 |
|
|
|
| 12 |
A" |
356 |
334 |
10.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8766.4 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 8228.2 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.