Vibrational Frequencies calculated at CCD/3-21G
| 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 |
1425 |
1385 |
2.80 |
|
|
|
| 2 |
A1 |
950 |
923 |
38.15 |
|
|
|
| 3 |
A1 |
434 |
422 |
0.08 |
|
|
|
| 4 |
A1 |
227 |
221 |
0.18 |
|
|
|
| 5 |
A2 |
180 |
175 |
0.00 |
|
|
|
| 6 |
B1 |
112 |
109 |
0.01 |
|
|
|
| 7 |
B2 |
1371 |
1333 |
173.20 |
|
|
|
| 8 |
B2 |
660 |
641 |
471.79 |
|
|
|
| 9 |
B2 |
631 |
614 |
40.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2994.7 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 2911.7 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.