Vibrational Frequencies calculated at CCSD(T)/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' |
2709 |
2652 |
|
|
|
|
2 |
A' |
2209 |
2162 |
|
|
|
|
3 |
A' |
967 |
946 |
|
|
|
|
4 |
A' |
683 |
669 |
|
|
|
|
5 |
A' |
312 |
305 |
|
|
|
|
6 |
A" |
368 |
360 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3623.7 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3546.9 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.