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 |
3838 |
3602 |
43.14 |
|
|
|
| 2 |
A |
3338 |
3132 |
21.58 |
|
|
|
| 3 |
A |
3192 |
2995 |
24.47 |
|
|
|
| 4 |
A |
1545 |
1450 |
13.00 |
|
|
|
| 5 |
A |
1417 |
1329 |
41.22 |
|
|
|
| 6 |
A |
1243 |
1166 |
100.52 |
|
|
|
| 7 |
A |
1100 |
1032 |
50.84 |
|
|
|
| 8 |
A |
756 |
709 |
47.29 |
|
|
|
| 9 |
A |
443 |
416 |
120.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8435.2 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 7914.7 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.