Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
1774 |
1774 |
5.75 |
|
|
|
| 2 |
A1 |
1120 |
1120 |
245.09 |
|
|
|
| 3 |
A1 |
517 |
517 |
1.76 |
|
|
|
| 4 |
A1 |
311 |
311 |
2.99 |
|
|
|
| 5 |
A1 |
163 |
163 |
1.95 |
|
|
|
| 6 |
A2 |
544 |
544 |
0.00 |
|
|
|
| 7 |
A2 |
143 |
143 |
0.00 |
|
|
|
| 8 |
B1 |
330 |
330 |
2.40 |
|
|
|
| 9 |
B2 |
1170 |
1170 |
6.67 |
|
|
|
| 10 |
B2 |
900 |
900 |
150.81 |
|
|
|
| 11 |
B2 |
416 |
416 |
0.01 |
|
|
|
| 12 |
B2 |
385 |
385 |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3886.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3886.9 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.