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' |
3847 |
3847 |
42.96 |
56.25 |
0.25 |
0.40 |
2 |
A' |
3475 |
3475 |
1.18 |
107.07 |
0.09 |
0.17 |
3 |
A' |
1676 |
1676 |
15.98 |
6.29 |
0.56 |
0.72 |
4 |
A' |
1407 |
1407 |
26.40 |
2.10 |
0.64 |
0.78 |
5 |
A' |
1156 |
1156 |
132.48 |
1.18 |
0.60 |
0.75 |
6 |
A' |
933 |
933 |
12.13 |
13.99 |
0.20 |
0.33 |
7 |
A" |
3559 |
3559 |
1.56 |
52.90 |
0.75 |
0.86 |
8 |
A" |
1336 |
1336 |
0.04 |
4.96 |
0.75 |
0.86 |
9 |
A" |
418 |
418 |
176.52 |
1.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8903.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8903.4 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.