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 |
2255 |
2152 |
49.97 |
230.08 |
0.01 |
0.03 |
2 |
A1 |
955 |
911 |
371.11 |
18.72 |
0.74 |
0.85 |
3 |
A1 |
457 |
436 |
43.38 |
22.00 |
0.32 |
0.48 |
4 |
E |
2275 |
2171 |
111.33 |
67.23 |
0.75 |
0.86 |
4 |
E |
2275 |
2171 |
111.33 |
67.23 |
0.75 |
0.86 |
5 |
E |
958 |
914 |
84.61 |
37.53 |
0.75 |
0.86 |
5 |
E |
958 |
914 |
84.61 |
37.53 |
0.75 |
0.86 |
6 |
E |
646 |
617 |
34.88 |
23.80 |
0.75 |
0.86 |
6 |
E |
646 |
617 |
34.88 |
23.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5712.3 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 5452.4 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.