Vibrational Frequencies calculated at B2PLYP=FULL/3-21G*
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' |
976 |
976 |
0.00 |
29.57 |
0.09 |
0.16 |
2 |
A2" |
439 |
439 |
29.40 |
0.00 |
0.75 |
0.86 |
3 |
E' |
1337 |
1337 |
106.29 |
5.74 |
0.75 |
0.86 |
3 |
E' |
1337 |
1337 |
106.29 |
5.74 |
0.75 |
0.86 |
4 |
E' |
498 |
498 |
25.45 |
4.99 |
0.75 |
0.86 |
4 |
E' |
497 |
497 |
25.45 |
4.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2541.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2541.5 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.