Vibrational Frequencies calculated at CCD/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 |
930 |
880 |
104.43 |
|
|
|
| 2 |
A1 |
600 |
568 |
3.53 |
|
|
|
| 3 |
A1 |
554 |
525 |
21.07 |
|
|
|
| 4 |
A1 |
232 |
220 |
0.53 |
|
|
|
| 5 |
A2 |
484 |
458 |
0.00 |
|
|
|
| 6 |
B1 |
915 |
867 |
148.85 |
|
|
|
| 7 |
B1 |
375 |
355 |
9.30 |
|
|
|
| 8 |
B2 |
818 |
775 |
552.75 |
|
|
|
| 9 |
B2 |
555 |
526 |
2.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2731.3 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 2587.1 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.