Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A |
3536 |
3536 |
10.53 |
|
|
|
| 2 |
A |
3305 |
3305 |
24.65 |
|
|
|
| 3 |
A |
3150 |
3150 |
18.79 |
|
|
|
| 4 |
A |
1539 |
1539 |
4.96 |
|
|
|
| 5 |
A |
1387 |
1387 |
32.19 |
|
|
|
| 6 |
A |
1144 |
1144 |
39.31 |
|
|
|
| 7 |
A |
1061 |
1061 |
84.98 |
|
|
|
| 8 |
A |
653 |
653 |
91.79 |
|
|
|
| 9 |
A |
447 |
447 |
108.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8110.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8110.1 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.