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 |
1117 |
1061 |
281.96 |
2.54 |
0.52 |
0.69 |
2 |
A1 |
679 |
645 |
10.10 |
9.86 |
0.01 |
0.01 |
3 |
A1 |
467 |
444 |
0.05 |
6.73 |
0.12 |
0.21 |
4 |
A1 |
267 |
253 |
0.10 |
1.36 |
0.59 |
0.74 |
5 |
A2 |
326 |
309 |
0.00 |
0.83 |
0.75 |
0.86 |
6 |
B1 |
933 |
886 |
373.39 |
2.65 |
0.75 |
0.86 |
7 |
B1 |
446 |
424 |
0.03 |
2.30 |
0.75 |
0.86 |
8 |
B2 |
1171 |
1112 |
194.62 |
1.57 |
0.75 |
0.86 |
9 |
B2 |
444 |
421 |
0.08 |
0.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2924.6 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 2777.4 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.