Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31+G**
| 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' |
3629 |
3629 |
32.78 |
61.50 |
0.70 |
0.82 |
| 2 |
A' |
3457 |
3457 |
3.85 |
271.29 |
0.24 |
0.39 |
| 3 |
A' |
2986 |
2986 |
111.19 |
142.67 |
0.62 |
0.76 |
| 4 |
A' |
1726 |
1726 |
15.15 |
16.85 |
0.65 |
0.79 |
| 5 |
A' |
1443 |
1443 |
25.31 |
17.86 |
0.29 |
0.45 |
| 6 |
A' |
1410 |
1410 |
32.68 |
0.59 |
0.69 |
0.82 |
| 7 |
A' |
1088 |
1088 |
22.16 |
6.03 |
0.59 |
0.74 |
| 8 |
A" |
1168 |
1168 |
11.73 |
0.85 |
0.75 |
0.86 |
| 9 |
A" |
823 |
823 |
189.86 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8864.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8864.5 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.