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 |
2591 |
2470 |
11.22 |
|
|
|
| 2 |
A |
925 |
882 |
0.46 |
|
|
|
| 3 |
A |
500 |
477 |
0.02 |
|
|
|
| 4 |
A |
435 |
414 |
20.70 |
|
|
|
| 5 |
B |
2591 |
2471 |
16.24 |
|
|
|
| 6 |
B |
923 |
880 |
9.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3982.5 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 3797.3 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.