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' |
887 |
856 |
0.00 |
|
|
|
2 |
A2" |
681 |
658 |
105.44 |
|
|
|
3 |
E' |
1456 |
1406 |
473.94 |
|
|
|
3 |
E' |
1456 |
1406 |
473.98 |
|
|
|
4 |
E' |
471 |
454 |
14.06 |
|
|
|
4 |
E' |
471 |
454 |
14.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2711.1 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 2617.3 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.