Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
| 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' |
3199 |
3042 |
19.41 |
|
|
|
| 2 |
A' |
1165 |
1108 |
99.92 |
|
|
|
| 3 |
A' |
1034 |
983 |
7.59 |
|
|
|
| 4 |
A' |
536 |
510 |
5.00 |
|
|
|
| 5 |
A" |
1346 |
1280 |
58.02 |
|
|
|
| 6 |
A" |
1178 |
1120 |
276.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4228.5 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 4021.3 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.