Vibrational Frequencies calculated at QCISD(TQ)=FULL/cc-pVTZ
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 |
4030 |
4030 |
|
|
|
|
2 |
A1 |
756 |
756 |
|
|
|
|
3 |
A1 |
571 |
571 |
|
|
|
|
4 |
A1 |
316 |
316 |
|
|
|
|
5 |
A2 |
209i |
209i |
|
|
|
|
6 |
B1 |
374 |
374 |
|
|
|
|
7 |
B2 |
4028 |
4028 |
|
|
|
|
8 |
B2 |
1555 |
1555 |
|
|
|
|
9 |
B2 |
448 |
448 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5934.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5934.0 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.