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 |
3813 |
3579 |
36.71 |
|
|
|
| 2 |
A |
3209 |
3012 |
44.07 |
|
|
|
| 3 |
A |
3108 |
2917 |
64.02 |
|
|
|
| 4 |
A |
1604 |
1505 |
2.98 |
|
|
|
| 5 |
A |
1510 |
1418 |
64.90 |
|
|
|
| 6 |
A |
1447 |
1358 |
20.14 |
|
|
|
| 7 |
A |
1305 |
1225 |
5.64 |
|
|
|
| 8 |
A |
1194 |
1120 |
159.22 |
|
|
|
| 9 |
A |
1128 |
1058 |
123.29 |
|
|
|
| 10 |
A |
1078 |
1012 |
72.84 |
|
|
|
| 11 |
A |
556 |
522 |
49.39 |
|
|
|
| 12 |
A |
391 |
367 |
130.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10171.5 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 9547.0 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.