Vibrational Frequencies calculated at MP2/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 |
2359 |
2245 |
59.57 |
175.18 |
0.08 |
0.14 |
2 |
A1 |
1018 |
968 |
138.60 |
6.92 |
0.72 |
0.83 |
3 |
A1 |
876 |
833 |
71.66 |
4.78 |
0.14 |
0.24 |
4 |
A1 |
321 |
305 |
18.59 |
0.60 |
0.72 |
0.84 |
5 |
A2 |
754 |
717 |
0.00 |
8.33 |
0.75 |
0.86 |
6 |
B1 |
2367 |
2252 |
151.34 |
31.74 |
0.75 |
0.86 |
7 |
B1 |
725 |
690 |
142.44 |
3.18 |
0.75 |
0.86 |
8 |
B2 |
1000 |
951 |
323.85 |
0.27 |
0.75 |
0.86 |
9 |
B2 |
921 |
877 |
0.74 |
5.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5169.6 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 4918.9 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.