Vibrational Frequencies calculated at CCD/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 |
A' |
3251 |
3048 |
2.68 |
|
|
|
| 2 |
A' |
1368 |
1282 |
23.98 |
|
|
|
| 3 |
A' |
1158 |
1086 |
155.84 |
|
|
|
| 4 |
A' |
632 |
593 |
21.79 |
|
|
|
| 5 |
A' |
359 |
337 |
0.44 |
|
|
|
| 6 |
A' |
180 |
169 |
0.02 |
|
|
|
| 7 |
A" |
1243 |
1166 |
92.71 |
|
|
|
| 8 |
A" |
730 |
684 |
155.71 |
|
|
|
| 9 |
A" |
301 |
282 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4611.0 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 4323.3 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.