Vibrational Frequencies calculated at QCISD/6-31+G**
| 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 |
3183 |
3009 |
16.15 |
|
|
|
| 2 |
A1 |
1529 |
1445 |
7.33 |
|
|
|
| 3 |
A1 |
893 |
845 |
2.20 |
|
|
|
| 4 |
B1 |
970 |
917 |
56.82 |
|
|
|
| 5 |
B2 |
3285 |
3106 |
1.50 |
|
|
|
| 6 |
B2 |
975 |
922 |
7.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5417.2 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 5121.4 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.