Vibrational Frequencies calculated at B2PLYP=FULL/Def2TZVPP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3157 |
3157 |
22.39 |
87.52 |
0.23 |
0.37 |
2 |
A' |
1181 |
1181 |
94.33 |
4.55 |
0.18 |
0.31 |
3 |
A' |
1024 |
1024 |
7.68 |
1.96 |
0.41 |
0.59 |
4 |
A' |
552 |
552 |
4.27 |
1.41 |
0.69 |
0.82 |
5 |
A" |
1352 |
1352 |
55.53 |
2.54 |
0.75 |
0.86 |
6 |
A" |
1196 |
1196 |
246.62 |
3.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4230.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4230.6 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.