Vibrational Frequencies calculated at CCSD=FULL/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 |
Σg |
737 |
699 |
0.00 |
|
|
|
2 |
Σu |
1604 |
1520 |
373.69 |
|
|
|
3 |
Πu |
345 |
327 |
167.66 |
|
|
|
3 |
Πu |
345 |
327 |
167.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1515.1 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 1436.4 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.