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 |
1622 |
1622 |
0.00 |
|
|
|
| 2 |
A1 |
721 |
721 |
0.00 |
|
|
|
| 3 |
A1 |
361 |
361 |
0.00 |
|
|
|
| 4 |
B1 |
153 |
153 |
0.00 |
|
|
|
| 5 |
B2 |
2154 |
2154 |
730.96 |
|
|
|
| 6 |
B2 |
1107 |
1107 |
148.18 |
|
|
|
| 7 |
B2 |
519 |
519 |
15.48 |
|
|
|
| 8 |
E |
1392 |
1392 |
97.47 |
|
|
|
| 8 |
E |
1392 |
1392 |
97.47 |
|
|
|
| 9 |
E |
590 |
590 |
20.11 |
|
|
|
| 9 |
E |
590 |
590 |
20.11 |
|
|
|
| 10 |
E |
532 |
532 |
0.01 |
|
|
|
| 10 |
E |
532 |
532 |
0.01 |
|
|
|
| 11 |
E |
94 |
94 |
0.23 |
|
|
|
| 11 |
E |
94 |
94 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5925.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5925.0 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.