Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
| 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 |
1045 |
1045 |
63.40 |
|
|
|
| 2 |
A1 |
630 |
630 |
15.37 |
|
|
|
| 3 |
A1 |
588 |
588 |
0.46 |
|
|
|
| 4 |
A1 |
351 |
351 |
14.63 |
|
|
|
| 5 |
A1 |
88 |
88 |
1.06 |
|
|
|
| 6 |
A2 |
325 |
325 |
0.00 |
|
|
|
| 7 |
B1 |
745 |
745 |
72.59 |
|
|
|
| 8 |
B1 |
316 |
316 |
12.50 |
|
|
|
| 9 |
B1 |
97 |
97 |
2.07 |
|
|
|
| 10 |
B2 |
894 |
894 |
144.68 |
|
|
|
| 11 |
B2 |
384 |
384 |
22.16 |
|
|
|
| 12 |
B2 |
346 |
346 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2903.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2903.9 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.