Vibrational Frequencies calculated at CID/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 |
3299 |
3047 |
1.63 |
|
|
|
| 2 |
A1 |
1782 |
1646 |
54.57 |
|
|
|
| 3 |
A1 |
1489 |
1375 |
0.01 |
|
|
|
| 4 |
A1 |
642 |
593 |
15.39 |
|
|
|
| 5 |
A1 |
318 |
294 |
0.12 |
|
|
|
| 6 |
A2 |
740 |
683 |
0.00 |
|
|
|
| 7 |
B1 |
971 |
897 |
53.26 |
|
|
|
| 8 |
B1 |
498 |
460 |
3.42 |
|
|
|
| 9 |
B2 |
3395 |
3136 |
0.00 |
|
|
|
| 10 |
B2 |
1180 |
1090 |
104.65 |
|
|
|
| 11 |
B2 |
859 |
794 |
67.66 |
|
|
|
| 12 |
B2 |
397 |
367 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7784.8 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7190.8 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.