Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVQZ
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' |
3233 |
3108 |
|
|
|
|
2 |
A' |
3135 |
3014 |
|
|
|
|
3 |
A' |
2369 |
2278 |
|
|
|
|
4 |
A' |
1451 |
1395 |
|
|
|
|
5 |
A' |
1033 |
994 |
|
|
|
|
6 |
A' |
982 |
944 |
|
|
|
|
7 |
A' |
740 |
711 |
|
|
|
|
8 |
A" |
893 |
859 |
|
|
|
|
9 |
A" |
839 |
806 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7337.2 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 7054.0 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.