Vibrational Frequencies calculated at CISD/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 |
1295 |
1194 |
538.62 |
|
|
|
| 2 |
A1 |
726 |
670 |
42.01 |
|
|
|
| 3 |
A1 |
445 |
410 |
8.36 |
|
|
|
| 4 |
B1 |
629 |
580 |
59.96 |
|
|
|
| 5 |
B2 |
1498 |
1381 |
352.12 |
|
|
|
| 6 |
B2 |
356 |
329 |
2.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2474.8 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 2281.3 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.