Vibrational Frequencies calculated at QCISD/3-21G*
| 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 |
3355 |
3224 |
9.62 |
|
|
|
| 2 |
A1 |
1420 |
1365 |
67.80 |
|
|
|
| 3 |
A1 |
599 |
575 |
8.81 |
|
|
|
| 4 |
E |
3449 |
3315 |
47.64 |
|
|
|
| 4 |
E |
3449 |
3315 |
47.64 |
|
|
|
| 5 |
E |
1758 |
1689 |
40.20 |
|
|
|
| 5 |
E |
1758 |
1689 |
40.20 |
|
|
|
| 6 |
E |
883 |
848 |
45.30 |
|
|
|
| 6 |
E |
883 |
848 |
45.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8776.3 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 8434.9 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.