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 |
A1 |
643 |
601 |
6.27 |
|
|
|
2 |
A1 |
527 |
493 |
0.14 |
|
|
|
3 |
A1 |
244 |
228 |
29.34 |
|
|
|
4 |
B1 |
221 |
206 |
28.45 |
|
|
|
5 |
B2 |
612 |
572 |
197.91 |
|
|
|
6 |
B2 |
340 |
318 |
6.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1292.5 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1208.8 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.