Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
| 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 |
3185 |
3035 |
30.39 |
191.83 |
0.09 |
0.17 |
| 2 |
A1 |
1810 |
1725 |
360.84 |
13.77 |
0.20 |
0.33 |
| 3 |
A1 |
1385 |
1320 |
0.98 |
13.03 |
0.58 |
0.74 |
| 4 |
A1 |
864 |
824 |
4.10 |
37.99 |
0.13 |
0.24 |
| 5 |
B1 |
672 |
640 |
79.21 |
5.08 |
0.75 |
0.86 |
| 6 |
B1 |
424 |
404 |
6.30 |
0.06 |
0.75 |
0.86 |
| 7 |
B2 |
3281 |
3126 |
5.48 |
85.90 |
0.75 |
0.86 |
| 8 |
B2 |
932 |
888 |
0.78 |
0.06 |
0.75 |
0.86 |
| 9 |
B2 |
356 |
339 |
2.67 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6454.3 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 6150.3 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.