Vibrational Frequencies calculated at B2PLYP=FULL/6-31G
| 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 |
3153 |
3153 |
15.83 |
|
|
|
| 2 |
A1 |
1549 |
1549 |
3.86 |
|
|
|
| 3 |
A1 |
1003 |
1003 |
7.18 |
|
|
|
| 4 |
B1 |
1043 |
1043 |
72.46 |
|
|
|
| 5 |
B2 |
3257 |
3257 |
10.08 |
|
|
|
| 6 |
B2 |
1046 |
1046 |
8.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5525.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5525.8 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.