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' |
3470 |
3470 |
46.96 |
|
|
|
| 2 |
A' |
2099 |
2099 |
78.07 |
|
|
|
| 3 |
A' |
1194 |
1194 |
3.48 |
|
|
|
| 4 |
A' |
584 |
584 |
256.60 |
|
|
|
| 5 |
A' |
429 |
429 |
7.49 |
|
|
|
| 6 |
A" |
452 |
452 |
10.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4113.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4113.5 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.