Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVTZ
| 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 |
3055 |
2931 |
0.00 |
226.72 |
0.00 |
0.00 |
| 2 |
E |
1578 |
1514 |
0.00 |
2.82 |
0.75 |
0.86 |
| 2 |
E |
1578 |
1514 |
0.00 |
2.82 |
0.75 |
0.86 |
| 3 |
T2 |
3163 |
3034 |
21.05 |
45.73 |
0.75 |
0.86 |
| 3 |
T2 |
3163 |
3034 |
21.05 |
45.73 |
0.75 |
0.86 |
| 3 |
T2 |
3163 |
3034 |
21.05 |
45.73 |
0.75 |
0.86 |
| 4 |
T2 |
1354 |
1299 |
11.11 |
0.04 |
0.75 |
0.86 |
| 4 |
T2 |
1354 |
1299 |
11.11 |
0.04 |
0.75 |
0.86 |
| 4 |
T2 |
1354 |
1299 |
11.11 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9880.3 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9479.1 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.