Vibrational Frequencies calculated at QCISD/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 |
3174 |
3023 |
5.29 |
|
|
|
| 2 |
A1 |
2859 |
2722 |
20.79 |
|
|
|
| 3 |
A1 |
1530 |
1457 |
38.41 |
|
|
|
| 4 |
A1 |
1317 |
1254 |
2.47 |
|
|
|
| 5 |
B1 |
738 |
703 |
82.49 |
|
|
|
| 6 |
B1 |
552 |
526 |
1.34 |
|
|
|
| 7 |
B2 |
3245 |
3090 |
0.01 |
|
|
|
| 8 |
B2 |
925 |
881 |
45.08 |
|
|
|
| 9 |
B2 |
437 |
416 |
1.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7388.3 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7035.9 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.