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 |
2355 |
2244 |
57.24 |
205.54 |
0.06 |
0.11 |
2 |
A1 |
1006 |
959 |
128.23 |
4.08 |
0.73 |
0.84 |
3 |
A1 |
859 |
819 |
75.70 |
6.72 |
0.08 |
0.14 |
4 |
A1 |
314 |
299 |
18.26 |
0.44 |
0.70 |
0.82 |
5 |
A2 |
748 |
713 |
0.00 |
5.45 |
0.75 |
0.86 |
6 |
B1 |
2365 |
2254 |
139.72 |
29.80 |
0.75 |
0.86 |
7 |
B1 |
721 |
687 |
132.43 |
1.92 |
0.75 |
0.86 |
8 |
B2 |
981 |
935 |
304.57 |
0.04 |
0.75 |
0.86 |
9 |
B2 |
909 |
867 |
9.07 |
3.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5129.3 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 4887.8 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.