Vibrational Frequencies calculated at QCISD/6-311G*
| 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 |
3028 |
2899 |
45.86 |
|
|
|
| 2 |
A1 |
1172 |
1122 |
36.55 |
|
|
|
| 3 |
A1 |
484 |
463 |
6.04 |
|
|
|
| 4 |
E |
3124 |
2991 |
36.48 |
|
|
|
| 4 |
E |
3124 |
2991 |
36.48 |
|
|
|
| 5 |
E |
1469 |
1407 |
3.00 |
|
|
|
| 5 |
E |
1469 |
1407 |
3.00 |
|
|
|
| 6 |
E |
641 |
614 |
34.53 |
|
|
|
| 6 |
E |
641 |
614 |
34.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7575.7 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 7253.0 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.