Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A' |
3594 |
3594 |
18.90 |
85.42 |
0.64 |
0.78 |
| 2 |
A' |
3428 |
3428 |
9.09 |
263.84 |
0.27 |
0.43 |
| 3 |
A' |
2939 |
2939 |
122.08 |
159.57 |
0.47 |
0.64 |
| 4 |
A' |
1707 |
1707 |
13.13 |
18.53 |
0.46 |
0.63 |
| 5 |
A' |
1442 |
1442 |
16.51 |
10.14 |
0.44 |
0.61 |
| 6 |
A' |
1408 |
1408 |
12.80 |
2.75 |
0.22 |
0.35 |
| 7 |
A' |
1082 |
1082 |
22.88 |
8.20 |
0.52 |
0.69 |
| 8 |
A" |
1175 |
1175 |
12.31 |
0.99 |
0.75 |
0.86 |
| 9 |
A" |
807 |
807 |
171.74 |
0.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8790.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8790.7 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.