Vibrational Frequencies calculated at MP2/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 |
2965 |
2825 |
60.83 |
184.83 |
0.15 |
0.27 |
| 2 |
A1 |
1783 |
1699 |
67.75 |
1.12 |
0.68 |
0.81 |
| 3 |
A1 |
1547 |
1474 |
3.26 |
16.83 |
0.57 |
0.73 |
| 4 |
B1 |
1199 |
1142 |
2.40 |
1.89 |
0.75 |
0.86 |
| 5 |
B2 |
3034 |
2890 |
162.91 |
98.85 |
0.75 |
0.86 |
| 6 |
B2 |
1275 |
1214 |
14.90 |
5.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5901.7 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 5621.4 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.