Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVDZ
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' |
651 |
626 |
0.00 |
14.92 |
0.05 |
0.09 |
2 |
A2" |
200 |
193 |
63.79 |
0.00 |
0.75 |
0.86 |
3 |
E' |
735 |
707 |
108.80 |
2.05 |
0.75 |
0.86 |
3 |
E' |
735 |
707 |
108.80 |
2.05 |
0.75 |
0.86 |
4 |
E' |
189 |
182 |
31.31 |
0.86 |
0.75 |
0.86 |
4 |
E' |
189 |
182 |
31.31 |
0.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1349.8 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 1298.2 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.