Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G(2df,p)
| 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 |
1381 |
1381 |
195.30 |
|
|
|
| 2 |
A1 |
782 |
782 |
46.43 |
|
|
|
| 3 |
A1 |
603 |
603 |
3.63 |
|
|
|
| 4 |
A1 |
560 |
560 |
22.64 |
|
|
|
| 5 |
A1 |
178 |
178 |
0.00 |
|
|
|
| 6 |
A2 |
551 |
551 |
0.00 |
|
|
|
| 7 |
B1 |
919 |
919 |
216.98 |
|
|
|
| 8 |
B1 |
554 |
554 |
18.43 |
|
|
|
| 9 |
B1 |
262 |
262 |
0.25 |
|
|
|
| 10 |
B2 |
852 |
852 |
405.61 |
|
|
|
| 11 |
B2 |
628 |
628 |
26.18 |
|
|
|
| 12 |
B2 |
545 |
545 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3907.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3907.0 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.