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' |
3205 |
3040 |
1.68 |
|
|
|
| 2 |
A' |
3145 |
2983 |
16.12 |
|
|
|
| 3 |
A' |
2033 |
1928 |
195.70 |
|
|
|
| 4 |
A' |
1529 |
1450 |
1.95 |
|
|
|
| 5 |
A' |
1234 |
1170 |
10.48 |
|
|
|
| 6 |
A' |
929 |
881 |
375.59 |
|
|
|
| 7 |
A' |
678 |
643 |
87.63 |
|
|
|
| 8 |
A' |
493 |
467 |
22.46 |
|
|
|
| 9 |
A" |
3313 |
3142 |
3.72 |
|
|
|
| 10 |
A" |
1165 |
1104 |
5.89 |
|
|
|
| 11 |
A" |
974 |
924 |
8.01 |
|
|
|
| 12 |
A" |
358 |
339 |
3.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9527.3 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 9035.7 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.