Vibrational Frequencies calculated at QCISD(TQ)/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 |
A' |
3744 |
3744 |
|
|
|
|
2 |
A' |
3087 |
3087 |
|
|
|
|
3 |
A' |
1853 |
1853 |
|
|
|
|
4 |
A' |
1419 |
1419 |
|
|
|
|
5 |
A' |
1338 |
1338 |
|
|
|
|
6 |
A' |
1149 |
1149 |
|
|
|
|
7 |
A' |
631 |
631 |
|
|
|
|
8 |
A" |
1055 |
1055 |
|
|
|
|
9 |
A" |
690 |
690 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7483.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7483.0 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.