Vibrational Frequencies calculated at CCD/cc-pVTZ
| 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 |
3198 |
2986 |
1.88 |
|
|
|
| 2 |
A |
1370 |
1279 |
15.94 |
|
|
|
| 3 |
A |
1262 |
1179 |
70.20 |
|
|
|
| 4 |
A |
1161 |
1084 |
176.57 |
|
|
|
| 5 |
A |
824 |
769 |
173.19 |
|
|
|
| 6 |
A |
687 |
641 |
38.71 |
|
|
|
| 7 |
A |
437 |
408 |
0.96 |
|
|
|
| 8 |
A |
326 |
305 |
0.24 |
|
|
|
| 9 |
A |
231 |
215 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4747.2 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 4432.4 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.