Vibrational Frequencies calculated at CCSD(T)/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' |
3699 |
3587 |
|
|
|
|
2 |
A' |
1210 |
1173 |
|
|
|
|
3 |
A' |
1050 |
1018 |
|
|
|
|
4 |
A' |
632 |
613 |
|
|
|
|
5 |
A' |
533 |
517 |
|
|
|
|
6 |
A' |
424 |
411 |
|
|
|
|
7 |
A" |
1203 |
1167 |
|
|
|
|
8 |
A" |
411 |
398 |
|
|
|
|
9 |
A" |
149i |
144i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4507.2 cm
-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 4370.7 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.