Vibrational Frequencies calculated at QCISD/aug-cc-pVDZ
| 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' |
3115 |
3017 |
0.00 |
|
|
|
| 2 |
A2" |
496 |
481 |
73.38 |
|
|
|
| 3 |
E' |
3303 |
3199 |
5.77 |
|
|
|
| 3 |
E' |
3303 |
3199 |
5.77 |
|
|
|
| 4 |
E' |
1413 |
1369 |
1.17 |
|
|
|
| 4 |
E' |
1413 |
1369 |
1.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6521.2 cm
-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 6317.0 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.