Vibrational Frequencies calculated at CCSD/aug-cc-pVDZ
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 |
1358 |
1308 |
0.00 |
|
|
|
2 |
Σu |
2376 |
2289 |
742.65 |
|
|
|
3 |
Πu |
683 |
658 |
30.62 |
|
|
|
3 |
Πu |
683 |
658 |
30.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2549.5 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 2456.1 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.