Vibrational Frequencies calculated at B1B95/6-311G*
| 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' |
911 |
874 |
0.00 |
|
|
|
| 2 |
A2" |
285 |
273 |
27.17 |
|
|
|
| 3 |
E' |
1022 |
980 |
83.39 |
|
|
|
| 3 |
E' |
1022 |
980 |
83.39 |
|
|
|
| 4 |
E' |
348 |
334 |
28.82 |
|
|
|
| 4 |
E' |
348 |
334 |
28.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1968.1 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 1886.6 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.