Vibrational Frequencies calculated at CID/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 |
769 |
719 |
7.76 |
|
|
|
2 |
A |
662 |
619 |
5.14 |
|
|
|
3 |
A |
307 |
287 |
0.09 |
|
|
|
4 |
A |
101 |
95 |
0.35 |
|
|
|
5 |
B |
660 |
617 |
18.28 |
|
|
|
6 |
B |
408 |
381 |
0.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1453.1 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1359.0 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.