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 |
1213 |
1163 |
511.89 |
0.38 |
0.71 |
0.83 |
| 2 |
A1 |
682 |
654 |
20.85 |
8.14 |
0.03 |
0.06 |
| 3 |
A1 |
409 |
393 |
9.99 |
1.24 |
0.42 |
0.59 |
| 4 |
B1 |
599 |
574 |
47.99 |
0.45 |
0.75 |
0.86 |
| 5 |
B2 |
1363 |
1307 |
335.95 |
0.69 |
0.75 |
0.86 |
| 6 |
B2 |
338 |
325 |
2.34 |
0.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2301.8 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2207.4 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.