Vibrational Frequencies calculated at CID/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 |
A1 |
2101 |
1946 |
534.03 |
|
|
|
| 2 |
A1 |
1059 |
981 |
58.68 |
|
|
|
| 3 |
A1 |
622 |
576 |
6.37 |
|
|
|
| 4 |
B1 |
850 |
788 |
50.23 |
|
|
|
| 5 |
B2 |
1391 |
1288 |
444.79 |
|
|
|
| 6 |
B2 |
666 |
617 |
11.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3344.2 cm
-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 3098.4 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.