Vibrational Frequencies calculated at CID/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' |
1951 |
1813 |
520.90 |
|
|
|
| 2 |
A' |
1480 |
1375 |
331.48 |
|
|
|
| 3 |
A' |
958 |
890 |
279.62 |
|
|
|
| 4 |
A' |
910 |
845 |
37.43 |
|
|
|
| 5 |
A' |
742 |
690 |
18.89 |
|
|
|
| 6 |
A' |
520 |
483 |
0.39 |
|
|
|
| 7 |
A' |
298 |
277 |
0.21 |
|
|
|
| 8 |
A" |
830 |
771 |
23.04 |
|
|
|
| 9 |
A" |
124 |
115 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3905.7 cm
-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 3628.8 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.