Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*
| 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 |
1590 |
1590 |
0.00 |
|
|
|
| 2 |
A1 |
737 |
737 |
0.00 |
|
|
|
| 3 |
A1 |
395 |
395 |
0.00 |
|
|
|
| 4 |
B1 |
155 |
155 |
0.00 |
|
|
|
| 5 |
B2 |
2141 |
2141 |
1009.35 |
|
|
|
| 6 |
B2 |
1050 |
1050 |
560.76 |
|
|
|
| 7 |
B2 |
587 |
587 |
20.98 |
|
|
|
| 8 |
E |
1261 |
1261 |
309.24 |
|
|
|
| 8 |
E |
1261 |
1261 |
309.24 |
|
|
|
| 9 |
E |
656 |
656 |
30.99 |
|
|
|
| 9 |
E |
656 |
656 |
30.99 |
|
|
|
| 10 |
E |
558 |
558 |
1.57 |
|
|
|
| 10 |
E |
558 |
558 |
1.57 |
|
|
|
| 11 |
E |
91 |
91 |
0.04 |
|
|
|
| 11 |
E |
91 |
91 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5894.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5894.2 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.