Vibrational Frequencies calculated at CCSD/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 |
A |
3200 |
3051 |
14.05 |
|
|
|
| 2 |
A |
1355 |
1292 |
67.37 |
|
|
|
| 3 |
A |
1206 |
1150 |
190.40 |
|
|
|
| 4 |
A |
881 |
840 |
53.73 |
|
|
|
| 5 |
A |
787 |
750 |
33.26 |
|
|
|
| 6 |
A |
416 |
397 |
1.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3922.7 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 3740.3 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.