Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
| 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 |
2975 |
2825 |
67.23 |
173.98 |
0.09 |
0.17 |
| 2 |
A1 |
1760 |
1672 |
69.63 |
6.57 |
0.14 |
0.24 |
| 3 |
A1 |
1543 |
1465 |
11.02 |
11.17 |
0.33 |
0.49 |
| 4 |
B1 |
1201 |
1140 |
6.78 |
0.31 |
0.75 |
0.86 |
| 5 |
B2 |
3052 |
2899 |
87.91 |
90.86 |
0.75 |
0.86 |
| 6 |
B2 |
1272 |
1208 |
9.59 |
1.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5901.2 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 5604.4 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.