Vibrational Frequencies calculated at CCD/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' |
954 |
913 |
0.00 |
|
|
|
| 2 |
A2" |
261 |
249 |
23.36 |
|
|
|
| 3 |
E' |
1106 |
1058 |
52.83 |
|
|
|
| 3 |
E' |
1106 |
1058 |
52.83 |
|
|
|
| 4 |
E' |
328 |
314 |
27.23 |
|
|
|
| 4 |
E' |
328 |
314 |
27.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2042.0 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1953.2 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.