Vibrational Frequencies calculated at CCD/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 |
A' |
1908 |
1806 |
365.67 |
|
|
|
| 2 |
A' |
1408 |
1333 |
262.38 |
|
|
|
| 3 |
A' |
859 |
813 |
201.27 |
|
|
|
| 4 |
A' |
846 |
801 |
43.74 |
|
|
|
| 5 |
A' |
656 |
621 |
34.29 |
|
|
|
| 6 |
A' |
480 |
454 |
1.60 |
|
|
|
| 7 |
A' |
278 |
263 |
0.04 |
|
|
|
| 8 |
A" |
753 |
713 |
17.29 |
|
|
|
| 9 |
A" |
121 |
114 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3653.5 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 3458.0 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.