Vibrational Frequencies calculated at QCISD(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' |
817 |
779 |
|
|
|
|
| 2 |
A' |
590 |
562 |
|
|
|
|
| 3 |
A' |
338 |
322 |
|
|
|
|
| 4 |
A' |
173 |
165 |
|
|
|
|
| 5 |
A" |
752 |
717 |
|
|
|
|
| 6 |
A" |
425 |
405 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1547.6 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 1475.0 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.