Vibrational Frequencies calculated at MP2/3-21G*
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' |
860 |
818 |
0.00 |
7.13 |
0.00 |
0.00 |
2 |
A1' |
744 |
708 |
0.00 |
1.44 |
0.75 |
0.86 |
3 |
A2" |
1105 |
1051 |
375.38 |
0.00 |
0.00 |
0.00 |
4 |
A2" |
576 |
548 |
73.23 |
0.00 |
0.00 |
0.00 |
5 |
E' |
1128 |
1073 |
261.44 |
0.35 |
0.75 |
0.86 |
5 |
E' |
1128 |
1073 |
261.44 |
0.35 |
0.75 |
0.86 |
6 |
E' |
533 |
507 |
60.18 |
0.87 |
0.75 |
0.86 |
6 |
E' |
533 |
507 |
60.18 |
0.87 |
0.75 |
0.86 |
7 |
E' |
175 |
167 |
0.36 |
0.32 |
0.75 |
0.86 |
7 |
E' |
175 |
167 |
0.36 |
0.32 |
0.75 |
0.86 |
8 |
E" |
511 |
486 |
0.00 |
1.58 |
0.75 |
0.86 |
8 |
E" |
511 |
486 |
0.00 |
1.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3989.8 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 3795.5 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.