Vibrational Frequencies calculated at B2PLYP=FULL/TZVP
| 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 |
1331 |
1270 |
189.67 |
|
|
|
| 2 |
A1 |
819 |
782 |
229.37 |
|
|
|
| 3 |
A1 |
542 |
517 |
104.85 |
|
|
|
| 4 |
B1 |
727 |
694 |
10.82 |
|
|
|
| 5 |
B2 |
1860 |
1775 |
453.94 |
|
|
|
| 6 |
B2 |
550 |
525 |
5.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2914.8 cm
-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 2781.3 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.