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 |
1118 |
1062 |
17.87 |
42.09 |
0.12 |
0.22 |
| 2 |
A1 |
503 |
477 |
24.77 |
2.76 |
0.58 |
0.73 |
| 3 |
B2 |
1331 |
1264 |
146.76 |
11.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1475.7 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 1401.4 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.