Vibrational Frequencies calculated at B2PLYP=FULL/daug-cc-pVTZ
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' |
3702 |
3702 |
59.59 |
95.71 |
0.05 |
0.09 |
2 |
A' |
1603 |
1603 |
88.51 |
2.69 |
0.74 |
0.85 |
3 |
A' |
914 |
914 |
88.68 |
5.35 |
0.27 |
0.42 |
4 |
A' |
707 |
707 |
96.81 |
3.85 |
0.27 |
0.42 |
5 |
A" |
3800 |
3800 |
186.28 |
23.40 |
0.75 |
0.86 |
6 |
A" |
888 |
888 |
0.02 |
2.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5806.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5806.7 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.