Vibrational Frequencies calculated at CCSD(T)/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3381 |
3254 |
|
|
|
|
| 2 |
A1 |
1746 |
1681 |
|
|
|
|
| 3 |
A1 |
1069 |
1029 |
|
|
|
|
| 4 |
A1 |
861 |
829 |
|
|
|
|
| 5 |
A2 |
384 |
370 |
|
|
|
|
| 6 |
B1 |
439 |
422 |
|
|
|
|
| 7 |
B2 |
3313 |
3189 |
|
|
|
|
| 8 |
B2 |
899 |
866 |
|
|
|
|
| 9 |
B2 |
155i |
150i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5968.4 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 5745.2 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.