Vibrational Frequencies calculated at CBS-Q
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1416 |
1416 |
1.55 |
415.50 |
0.31 |
0.47 |
2 |
A1 |
787 |
787 |
132.94 |
2.34 |
0.30 |
0.46 |
3 |
B2 |
512 |
512 |
1.44 |
3.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1356.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1356.9 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.