Vibrational Frequencies calculated at QCISD/cc-pV(T+d)Z
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 |
678 |
648 |
0.00 |
|
|
|
2 |
Σu |
1554 |
1484 |
813.28 |
|
|
|
3 |
Πu |
413 |
395 |
2.12 |
|
|
|
3 |
Πu |
413 |
395 |
2.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1529.6 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 1460.3 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.