Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G*
| 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 |
2701 |
2701 |
28.42 |
|
|
|
| 2 |
A1 |
2091 |
2091 |
81.22 |
|
|
|
| 3 |
A1 |
1264 |
1264 |
37.86 |
|
|
|
| 4 |
A1 |
726 |
726 |
22.11 |
|
|
|
| 5 |
A2 |
745 |
745 |
0.00 |
|
|
|
| 6 |
B1 |
2823 |
2823 |
72.23 |
|
|
|
| 7 |
B1 |
1093 |
1093 |
0.59 |
|
|
|
| 8 |
B2 |
1958 |
1958 |
8.36 |
|
|
|
| 9 |
B2 |
785 |
785 |
0.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7092.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7092.8 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.