Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVTZ
| 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 |
2671 |
2590 |
|
|
|
|
| 2 |
A |
894 |
867 |
|
|
|
|
| 3 |
A |
512 |
497 |
|
|
|
|
| 4 |
A |
421 |
408 |
|
|
|
|
| 5 |
B |
2672 |
2592 |
|
|
|
|
| 6 |
B |
892 |
865 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4030.9 cm
-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 3909.5 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.