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 |
A1 |
2026 |
1939 |
481.39 |
|
|
|
| 2 |
A1 |
1009 |
966 |
61.72 |
|
|
|
| 3 |
A1 |
596 |
570 |
5.83 |
|
|
|
| 4 |
B1 |
806 |
772 |
39.37 |
|
|
|
| 5 |
B2 |
1319 |
1262 |
415.33 |
|
|
|
| 6 |
B2 |
639 |
611 |
9.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3197.5 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 3060.0 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.