Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
| 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 |
848 |
816 |
0.00 |
|
|
|
| 2 |
Ag |
605 |
582 |
0.00 |
|
|
|
| 3 |
B1u |
649 |
625 |
0.85 |
|
|
|
| 4 |
B2u |
714 |
687 |
15.56 |
|
|
|
| 5 |
B3g |
872 |
839 |
0.00 |
|
|
|
| 6 |
B3u |
440 |
423 |
15.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2063.7 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 1985.9 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.