Vibrational Frequencies calculated at QCISD/6-311+G(3df,2p)
| 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 |
2324 |
2216 |
55.71 |
|
|
|
| 2 |
A1 |
999 |
953 |
128.44 |
|
|
|
| 3 |
A1 |
863 |
823 |
75.70 |
|
|
|
| 4 |
A1 |
322 |
307 |
18.57 |
|
|
|
| 5 |
A2 |
745 |
711 |
0.00 |
|
|
|
| 6 |
B1 |
2334 |
2225 |
137.82 |
|
|
|
| 7 |
B1 |
721 |
687 |
135.04 |
|
|
|
| 8 |
B2 |
983 |
937 |
308.51 |
|
|
|
| 9 |
B2 |
910 |
868 |
3.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5100.0 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 4863.8 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.