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 |
Ag |
980 |
938 |
0.00 |
|
|
|
| 2 |
Ag |
670 |
641 |
0.00 |
|
|
|
| 3 |
B1u |
707 |
677 |
1.61 |
|
|
|
| 4 |
B2u |
854 |
818 |
36.24 |
|
|
|
| 5 |
B3g |
967 |
925 |
0.00 |
|
|
|
| 6 |
B3u |
488 |
467 |
20.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2332.4 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 2232.1 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.