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 |
3177 |
3177 |
8.11 |
|
|
|
| 2 |
A1 |
2873 |
2873 |
24.73 |
|
|
|
| 3 |
A1 |
1523 |
1523 |
51.00 |
|
|
|
| 4 |
A1 |
1337 |
1337 |
2.51 |
|
|
|
| 5 |
B1 |
799 |
799 |
115.42 |
|
|
|
| 6 |
B1 |
639 |
639 |
0.09 |
|
|
|
| 7 |
B2 |
3248 |
3248 |
0.00 |
|
|
|
| 8 |
B2 |
949 |
949 |
57.34 |
|
|
|
| 9 |
B2 |
483 |
483 |
3.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7513.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7513.7 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.