Vibrational Frequencies calculated at B1B95/6-31G*
| 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' |
950 |
902 |
0.00 |
|
|
|
| 2 |
A2" |
280 |
266 |
26.89 |
|
|
|
| 3 |
E' |
1074 |
1020 |
75.24 |
|
|
|
| 3 |
E' |
1074 |
1020 |
75.22 |
|
|
|
| 4 |
E' |
352 |
334 |
26.35 |
|
|
|
| 4 |
E' |
352 |
334 |
26.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2040.8 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 1937.3 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.