Vibrational Frequencies calculated at QCISD/STO-3G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3686 |
3686 |
15.58 |
|
|
|
| 2 |
A' |
2322 |
2322 |
0.38 |
|
|
|
| 3 |
A' |
1474 |
1474 |
33.76 |
|
|
|
| 4 |
A' |
973 |
973 |
9.80 |
|
|
|
| 5 |
A' |
377 |
377 |
8.86 |
|
|
|
| 6 |
A" |
396 |
396 |
1.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4614.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4614.2 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.