Vibrational Frequencies calculated at QCISD/aug-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 |
560 |
539 |
0.00 |
|
|
|
2 |
Σu |
875 |
842 |
169.18 |
|
|
|
3 |
Πu |
148 |
143 |
143.48 |
|
|
|
3 |
Πu |
148 |
143 |
143.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 865.9 cm
-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 833.3 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.