Vibrational Frequencies calculated at QCISD(T)/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 |
Σ |
3480 |
3350 |
|
|
|
|
| 2 |
Σ |
2273 |
2188 |
|
|
|
|
| 3 |
Σ |
1262 |
1215 |
|
|
|
|
| 4 |
Xpi |
547 |
527 |
|
|
|
|
| 4 |
Xpi |
547 |
527 |
|
|
|
|
| 5 |
Xpi |
279i |
269i |
|
|
|
|
| 5 |
Xpi |
279i |
269i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3775.4 cm
-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 3635.0 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.