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 |
A1 |
3186 |
3015 |
5.97 |
|
|
|
| 2 |
A1 |
2868 |
2714 |
18.93 |
|
|
|
| 3 |
A1 |
1543 |
1460 |
35.00 |
|
|
|
| 4 |
A1 |
1323 |
1253 |
2.60 |
|
|
|
| 5 |
B1 |
750 |
709 |
83.29 |
|
|
|
| 6 |
B1 |
568 |
537 |
0.81 |
|
|
|
| 7 |
B2 |
3259 |
3084 |
0.00 |
|
|
|
| 8 |
B2 |
929 |
880 |
46.43 |
|
|
|
| 9 |
B2 |
442 |
418 |
1.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7433.2 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 7035.5 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.