Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
| 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 |
3163 |
2997 |
10.52 |
|
|
|
| 2 |
A1 |
1487 |
1409 |
4.53 |
|
|
|
| 3 |
A1 |
924 |
875 |
4.04 |
|
|
|
| 4 |
B1 |
975 |
924 |
44.38 |
|
|
|
| 5 |
B2 |
3259 |
3087 |
0.86 |
|
|
|
| 6 |
B2 |
928 |
880 |
3.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5367.9 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5085.6 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.