Vibrational Frequencies calculated at MP2=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 |
2371 |
2371 |
58.15 |
175.12 |
0.08 |
0.15 |
2 |
A1 |
1022 |
1022 |
136.35 |
7.01 |
0.71 |
0.83 |
3 |
A1 |
880 |
880 |
71.81 |
4.81 |
0.14 |
0.24 |
4 |
A1 |
322 |
322 |
18.56 |
0.60 |
0.72 |
0.84 |
5 |
A2 |
758 |
758 |
0.00 |
8.42 |
0.75 |
0.86 |
6 |
B1 |
2379 |
2379 |
148.66 |
31.79 |
0.75 |
0.86 |
7 |
B1 |
728 |
728 |
141.24 |
3.23 |
0.75 |
0.86 |
8 |
B2 |
1005 |
1005 |
320.56 |
0.23 |
0.75 |
0.86 |
9 |
B2 |
925 |
925 |
0.37 |
5.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5195.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5195.1 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.