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' |
750 |
734 |
|
|
|
|
| 2 |
A' |
694 |
679 |
|
|
|
|
| 3 |
A' |
372 |
364 |
|
|
|
|
| 4 |
A' |
305 |
298 |
|
|
|
|
| 5 |
A" |
685 |
671 |
|
|
|
|
| 6 |
A" |
247 |
242 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1526.3 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 1493.9 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.