Vibrational Frequencies calculated at MP2/6-311+G(3df,2p)
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 |
2315 |
2184 |
33.82 |
268.92 |
0.03 |
0.06 |
2 |
A1 |
1016 |
958 |
205.14 |
1.88 |
0.72 |
0.83 |
3 |
A1 |
859 |
811 |
80.49 |
5.21 |
0.27 |
0.42 |
4 |
E |
2320 |
2188 |
140.53 |
49.31 |
0.75 |
0.86 |
4 |
E |
2320 |
2188 |
140.53 |
49.31 |
0.75 |
0.86 |
5 |
E |
994 |
938 |
95.13 |
7.33 |
0.75 |
0.86 |
5 |
E |
994 |
938 |
95.13 |
7.33 |
0.75 |
0.86 |
6 |
E |
737 |
695 |
57.44 |
5.72 |
0.75 |
0.86 |
6 |
E |
737 |
695 |
57.44 |
5.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6145.4 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 5797.5 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.