Vibrational Frequencies calculated at CID/3-21G
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 |
328 |
305 |
12.53 |
|
|
|
2 |
A1 |
130 |
121 |
0.69 |
|
|
|
3 |
E |
357 |
332 |
37.64 |
|
|
|
3 |
E |
357 |
332 |
37.64 |
|
|
|
4 |
E |
95 |
88 |
0.16 |
|
|
|
4 |
E |
95 |
88 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 680.0 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 633.5 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.