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 |
A1 |
3189 |
3025 |
8.81 |
|
|
|
| 2 |
A1 |
2892 |
2742 |
22.18 |
|
|
|
| 3 |
A1 |
1536 |
1456 |
47.07 |
|
|
|
| 4 |
A1 |
1311 |
1243 |
2.98 |
|
|
|
| 5 |
B1 |
738 |
700 |
77.42 |
|
|
|
| 6 |
B1 |
618 |
586 |
8.50 |
|
|
|
| 7 |
B2 |
3257 |
3089 |
0.30 |
|
|
|
| 8 |
B2 |
934 |
886 |
50.55 |
|
|
|
| 9 |
B2 |
426 |
404 |
2.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7449.9 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 7065.5 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.