Vibrational Frequencies calculated at MP2/6-31G
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 |
2186 |
2091 |
0.00 |
262.18 |
0.00 |
0.00 |
2 |
E |
973 |
931 |
0.00 |
70.69 |
0.75 |
0.86 |
2 |
E |
973 |
931 |
0.00 |
70.69 |
0.75 |
0.86 |
3 |
T2 |
2206 |
2111 |
177.30 |
80.53 |
0.75 |
0.86 |
3 |
T2 |
2206 |
2111 |
177.30 |
80.53 |
0.75 |
0.86 |
3 |
T2 |
2206 |
2111 |
177.30 |
80.53 |
0.75 |
0.86 |
4 |
T2 |
908 |
869 |
171.11 |
15.36 |
0.75 |
0.86 |
4 |
T2 |
908 |
869 |
171.11 |
15.36 |
0.75 |
0.86 |
4 |
T2 |
908 |
869 |
171.11 |
15.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6737.8 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 6446.7 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.