Vibrational Frequencies calculated at CCD/6-31G
| 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 |
386 |
371 |
2.75 |
|
|
|
| 2 |
A1 |
199 |
191 |
0.76 |
|
|
|
| 3 |
E |
527 |
506 |
27.27 |
|
|
|
| 3 |
E |
527 |
506 |
27.27 |
|
|
|
| 4 |
E |
139 |
133 |
0.38 |
|
|
|
| 4 |
E |
139 |
133 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 958.7 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 919.9 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.