Vibrational Frequencies calculated at CCD/aug-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 |
3760 |
3598 |
67.13 |
|
|
|
| 2 |
A |
3560 |
3407 |
32.02 |
|
|
|
| 3 |
A |
1676 |
1604 |
122.66 |
|
|
|
| 4 |
A |
1628 |
1558 |
131.55 |
|
|
|
| 5 |
A |
1275 |
1221 |
120.07 |
|
|
|
| 6 |
A |
1134 |
1085 |
110.65 |
|
|
|
| 7 |
A |
692 |
662 |
6.00 |
|
|
|
| 8 |
A |
639 |
612 |
2.71 |
|
|
|
| 9 |
A |
298 |
286 |
279.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7331.2 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 7016.0 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.