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 |
3226 |
3028 |
6.07 |
|
|
|
| 2 |
A |
3212 |
3015 |
5.33 |
|
|
|
| 3 |
A |
3121 |
2929 |
14.75 |
|
|
|
| 4 |
A |
2713 |
2547 |
19.72 |
|
|
|
| 5 |
A |
1540 |
1445 |
9.96 |
|
|
|
| 6 |
A |
1519 |
1426 |
9.31 |
|
|
|
| 7 |
A |
1437 |
1349 |
2.19 |
|
|
|
| 8 |
A |
1035 |
971 |
8.79 |
|
|
|
| 9 |
A |
1031 |
968 |
6.14 |
|
|
|
| 10 |
A |
930 |
873 |
9.55 |
|
|
|
| 11 |
A |
749 |
703 |
1.02 |
|
|
|
| 12 |
A |
525 |
493 |
0.52 |
|
|
|
| 13 |
A |
315 |
295 |
21.33 |
|
|
|
| 14 |
A |
248 |
233 |
0.13 |
|
|
|
| 15 |
A |
179 |
168 |
0.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10889.8 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 10221.2 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.