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 |
A |
735 |
715 |
3.69 |
|
|
|
| 2 |
A |
369 |
359 |
0.41 |
|
|
|
| 3 |
A |
174 |
170 |
0.00 |
|
|
|
| 4 |
A |
117 |
114 |
2.73 |
|
|
|
| 5 |
B |
728 |
708 |
25.43 |
|
|
|
| 6 |
B |
209 |
203 |
4.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1166.2 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 1133.9 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.