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 |
3224 |
2978 |
5.70 |
|
|
|
| 2 |
A1 |
2902 |
2681 |
20.96 |
|
|
|
| 3 |
A1 |
1566 |
1447 |
41.08 |
|
|
|
| 4 |
A1 |
1340 |
1238 |
1.99 |
|
|
|
| 5 |
B1 |
769 |
711 |
86.83 |
|
|
|
| 6 |
B1 |
606 |
560 |
1.10 |
|
|
|
| 7 |
B2 |
3296 |
3044 |
0.01 |
|
|
|
| 8 |
B2 |
942 |
870 |
50.57 |
|
|
|
| 9 |
B2 |
451 |
416 |
1.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7548.7 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 6972.8 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.