Vibrational Frequencies calculated at B2PLYP=FULLultrafine/cc-pCVDZ
| 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 |
858 |
858 |
0.00 |
|
|
|
| 2 |
Ag |
611 |
611 |
0.00 |
|
|
|
| 3 |
B1u |
649 |
649 |
2.21 |
|
|
|
| 4 |
B2u |
725 |
725 |
12.64 |
|
|
|
| 5 |
B3g |
886 |
886 |
0.00 |
|
|
|
| 6 |
B3u |
448 |
448 |
20.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2087.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2087.7 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.