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 |
3422 |
3422 |
52.78 |
|
|
|
| 2 |
A1 |
3209 |
3209 |
8.60 |
|
|
|
| 3 |
A1 |
1683 |
1683 |
40.75 |
|
|
|
| 4 |
A1 |
1449 |
1449 |
0.81 |
|
|
|
| 5 |
B1 |
862 |
862 |
31.49 |
|
|
|
| 6 |
B1 |
721 |
721 |
9.03 |
|
|
|
| 7 |
B2 |
3539 |
3539 |
12.01 |
|
|
|
| 8 |
B2 |
1000 |
1000 |
89.41 |
|
|
|
| 9 |
B2 |
492 |
492 |
1.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8188.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8188.4 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.