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 |
3743 |
3512 |
5.88 |
|
|
|
2 |
A |
1457 |
1367 |
36.91 |
|
|
|
3 |
A |
966 |
906 |
6.97 |
|
|
|
4 |
A |
557 |
523 |
41.05 |
|
|
|
5 |
A |
374 |
351 |
135.15 |
|
|
|
6 |
B |
3738 |
3508 |
58.30 |
|
|
|
7 |
B |
1465 |
1374 |
63.65 |
|
|
|
8 |
B |
912 |
855 |
39.13 |
|
|
|
9 |
B |
419 |
393 |
136.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6815.2 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 6394.7 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.