Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*
| 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 |
3157 |
3157 |
9.06 |
|
|
|
| 2 |
A1 |
2845 |
2845 |
19.98 |
|
|
|
| 3 |
A1 |
1516 |
1516 |
55.06 |
|
|
|
| 4 |
A1 |
1297 |
1297 |
5.64 |
|
|
|
| 5 |
B1 |
730 |
730 |
93.21 |
|
|
|
| 6 |
B1 |
631 |
631 |
9.05 |
|
|
|
| 7 |
B2 |
3225 |
3225 |
0.34 |
|
|
|
| 8 |
B2 |
934 |
934 |
49.44 |
|
|
|
| 9 |
B2 |
426 |
426 |
3.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7380.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7380.1 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.