Vibrational Frequencies calculated at CID/6-311G*
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 |
858 |
797 |
0.00 |
|
|
|
2 |
Ag |
283 |
263 |
0.00 |
|
|
|
3 |
B1u |
495 |
460 |
238.12 |
|
|
|
4 |
B2u |
197 |
183 |
96.34 |
|
|
|
5 |
B3g |
467 |
434 |
0.00 |
|
|
|
6 |
B3u |
53 |
50 |
94.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1176.3 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 1092.9 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.