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 |
Ag |
382 |
353 |
0.00 |
|
|
|
2 |
Ag |
723 |
668 |
0.00 |
|
|
|
3 |
B1u |
728 |
672 |
245.75 |
|
|
|
4 |
B2u |
605 |
559 |
309.19 |
|
|
|
5 |
B3g |
603 |
557 |
0.00 |
|
|
|
6 |
B3u |
303 |
279 |
204.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1672.0 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 1544.4 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.