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 |
A |
3195 |
3059 |
14.64 |
|
|
|
| 2 |
A |
1351 |
1294 |
63.43 |
|
|
|
| 3 |
A |
1199 |
1148 |
189.78 |
|
|
|
| 4 |
A |
880 |
843 |
51.82 |
|
|
|
| 5 |
A |
786 |
752 |
34.88 |
|
|
|
| 6 |
A |
415 |
397 |
1.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3912.8 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 3746.1 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.