Vibrational Frequencies calculated at CCD/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 |
A' |
2769 |
2645 |
0.14 |
|
|
|
| 2 |
A' |
2316 |
2212 |
5.03 |
|
|
|
| 3 |
A' |
1018 |
972 |
13.02 |
|
|
|
| 4 |
A' |
704 |
672 |
0.55 |
|
|
|
| 5 |
A' |
327 |
313 |
3.89 |
|
|
|
| 6 |
A" |
374 |
357 |
1.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3753.5 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3584.9 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.