Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
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 |
2241 |
2149 |
10.46 |
298.31 |
0.05 |
0.10 |
2 |
A1 |
785 |
753 |
74.85 |
18.89 |
0.21 |
0.35 |
3 |
E |
2276 |
2183 |
122.45 |
74.06 |
0.75 |
0.86 |
3 |
E |
2276 |
2183 |
122.45 |
74.06 |
0.75 |
0.86 |
4 |
E |
948 |
910 |
68.42 |
6.91 |
0.75 |
0.86 |
4 |
E |
948 |
910 |
68.42 |
6.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4737.5 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 4543.2 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.