Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A' |
3208 |
3208 |
5.73 |
|
|
|
| 2 |
A' |
1508 |
1508 |
5.09 |
|
|
|
| 3 |
A' |
1114 |
1114 |
74.66 |
|
|
|
| 4 |
A' |
510 |
510 |
55.18 |
|
|
|
| 5 |
A" |
3381 |
3381 |
16.52 |
|
|
|
| 6 |
A" |
1151 |
1151 |
6.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5435.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5435.8 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.