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' |
917 |
848 |
0.00 |
|
|
|
2 |
A2" |
718 |
663 |
120.76 |
|
|
|
3 |
E' |
1539 |
1422 |
442.68 |
|
|
|
3 |
E' |
1539 |
1422 |
442.68 |
|
|
|
4 |
E' |
493 |
456 |
14.43 |
|
|
|
4 |
E' |
493 |
456 |
14.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2849.6 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 2633.0 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.