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' |
3296 |
3296 |
2.41 |
|
|
|
| 2 |
A' |
3191 |
3191 |
4.19 |
|
|
|
| 3 |
A' |
2227 |
2227 |
183.78 |
|
|
|
| 4 |
A' |
1513 |
1513 |
0.70 |
|
|
|
| 5 |
A' |
1061 |
1061 |
44.94 |
|
|
|
| 6 |
A' |
942 |
942 |
0.41 |
|
|
|
| 7 |
A' |
782 |
782 |
2.62 |
|
|
|
| 8 |
A" |
951 |
951 |
88.18 |
|
|
|
| 9 |
A" |
860 |
860 |
17.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7411.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7411.3 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.