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 |
A1' |
723 |
678 |
0.00 |
|
|
|
2 |
A2" |
307 |
288 |
160.06 |
|
|
|
3 |
E' |
1009 |
947 |
173.04 |
|
|
|
3 |
E' |
1009 |
947 |
173.04 |
|
|
|
4 |
E' |
264 |
248 |
38.59 |
|
|
|
4 |
E' |
264 |
248 |
38.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1787.7 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 1677.9 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.