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 |
A1 |
1103 |
1103 |
300.75 |
1.58 |
0.75 |
0.85 |
2 |
A1 |
668 |
668 |
12.39 |
6.21 |
0.01 |
0.01 |
3 |
A1 |
455 |
455 |
0.35 |
6.90 |
0.18 |
0.31 |
4 |
A1 |
261 |
261 |
0.07 |
2.46 |
0.64 |
0.78 |
5 |
A2 |
322 |
322 |
0.00 |
1.22 |
0.75 |
0.86 |
6 |
B1 |
898 |
898 |
394.84 |
3.01 |
0.75 |
0.86 |
7 |
B1 |
436 |
436 |
0.16 |
3.60 |
0.75 |
0.86 |
8 |
B2 |
1162 |
1162 |
214.25 |
0.91 |
0.75 |
0.86 |
9 |
B2 |
438 |
438 |
0.16 |
1.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2871.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2871.2 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.