Vibrational Frequencies calculated at MP2=FULL/TZVP
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 |
873 |
831 |
128.27 |
11.63 |
0.00 |
0.00 |
2 |
A1 |
544 |
518 |
1.91 |
13.35 |
0.47 |
0.64 |
3 |
A1 |
506 |
482 |
27.93 |
2.43 |
0.28 |
0.43 |
4 |
A1 |
217 |
206 |
1.30 |
0.56 |
0.71 |
0.83 |
5 |
A2 |
449 |
428 |
0.00 |
1.47 |
0.75 |
0.86 |
6 |
B1 |
846 |
806 |
194.41 |
4.90 |
0.75 |
0.86 |
7 |
B1 |
336 |
320 |
14.34 |
0.10 |
0.75 |
0.86 |
8 |
B2 |
732 |
697 |
678.78 |
1.56 |
0.75 |
0.86 |
9 |
B2 |
513 |
489 |
0.01 |
0.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2507.6 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2389.0 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.