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 |
3100 |
3100 |
49.33 |
99.02 |
0.11 |
0.20 |
| 2 |
A1 |
1583 |
1583 |
4.24 |
8.47 |
0.74 |
0.85 |
| 3 |
A1 |
1141 |
1141 |
98.36 |
4.70 |
0.22 |
0.35 |
| 4 |
A1 |
523 |
523 |
4.72 |
1.75 |
0.72 |
0.84 |
| 5 |
A2 |
1291 |
1291 |
0.00 |
13.35 |
0.75 |
0.86 |
| 6 |
B1 |
3173 |
3173 |
65.18 |
46.02 |
0.75 |
0.86 |
| 7 |
B1 |
1207 |
1207 |
20.87 |
2.42 |
0.75 |
0.86 |
| 8 |
B2 |
1512 |
1512 |
43.55 |
5.13 |
0.75 |
0.86 |
| 9 |
B2 |
1146 |
1146 |
206.18 |
3.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7337.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7337.8 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.