Vibrational Frequencies calculated at QCISD/daug-cc-pVTZ
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 |
3505 |
3505 |
258.62 |
|
|
|
2 |
Σ |
2315 |
2315 |
376.46 |
|
|
|
3 |
Σ |
1250 |
1250 |
146.47 |
|
|
|
4 |
Xpi |
559 |
559 |
4.05 |
|
|
|
4 |
Xpi |
559 |
559 |
4.05 |
|
|
|
5 |
Xpi |
260 |
260 |
61.05 |
|
|
|
5 |
Xpi |
260 |
260 |
61.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4354.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4354.0 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.