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 |
3105 |
3105 |
50.96 |
100.43 |
0.11 |
0.20 |
| 2 |
A1 |
1569 |
1569 |
2.26 |
6.84 |
0.75 |
0.86 |
| 3 |
A1 |
1127 |
1127 |
109.99 |
3.92 |
0.27 |
0.42 |
| 4 |
A1 |
531 |
531 |
5.14 |
2.01 |
0.71 |
0.83 |
| 5 |
A2 |
1304 |
1304 |
0.00 |
11.74 |
0.75 |
0.86 |
| 6 |
B1 |
3182 |
3182 |
58.27 |
46.31 |
0.75 |
0.86 |
| 7 |
B1 |
1207 |
1207 |
23.32 |
2.02 |
0.75 |
0.86 |
| 8 |
B2 |
1509 |
1509 |
35.83 |
5.23 |
0.75 |
0.86 |
| 9 |
B2 |
1113 |
1113 |
241.32 |
3.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7322.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7322.8 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.