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 |
2686 |
2686 |
43.46 |
|
|
|
| 2 |
A1 |
2096 |
2096 |
99.67 |
|
|
|
| 3 |
A1 |
1279 |
1279 |
33.67 |
|
|
|
| 4 |
A1 |
817 |
817 |
9.72 |
|
|
|
| 5 |
A2 |
703 |
703 |
0.00 |
|
|
|
| 6 |
B1 |
2802 |
2802 |
102.72 |
|
|
|
| 7 |
B1 |
1097 |
1097 |
0.86 |
|
|
|
| 8 |
B2 |
1917 |
1917 |
2.96 |
|
|
|
| 9 |
B2 |
796 |
796 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7096.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7096.2 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.