Vibrational Frequencies calculated at B3LYP/TZVP
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 |
479 |
463 |
0.00 |
|
|
|
2 |
A1 |
340 |
328 |
0.27 |
|
|
|
3 |
E |
849 |
820 |
224.51 |
|
|
|
3 |
E |
849 |
820 |
224.42 |
|
|
|
4 |
E |
270 |
261 |
0.01 |
|
|
|
4 |
E |
270 |
261 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1528.7 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 1475.8 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.