Vibrational Frequencies calculated at B2PLYP=FULL/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 |
3116 |
2986 |
17.62 |
161.05 |
0.11 |
0.20 |
2 |
A1 |
1448 |
1388 |
4.83 |
10.56 |
0.46 |
0.63 |
3 |
A1 |
886 |
849 |
2.66 |
23.54 |
0.28 |
0.44 |
4 |
B1 |
953 |
913 |
49.72 |
0.22 |
0.75 |
0.86 |
5 |
B2 |
3221 |
3087 |
2.76 |
110.55 |
0.75 |
0.86 |
6 |
B2 |
927 |
888 |
6.47 |
5.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5274.4 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 5055.5 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.