Vibrational Frequencies calculated at QCISD(TQ)/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 |
A1 |
3173 |
3173 |
|
|
|
|
2 |
A1 |
1761 |
1761 |
|
|
|
|
3 |
A1 |
1572 |
1572 |
|
|
|
|
4 |
B1 |
1058 |
1058 |
|
|
|
|
5 |
B2 |
3294 |
3294 |
|
|
|
|
6 |
B2 |
1260 |
1260 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6058.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6058.8 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.