Vibrational Frequencies calculated at MP2/aug-cc-pCVTZ
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 |
2330 |
2330 |
67.35 |
216.10 |
0.03 |
0.07 |
2 |
A1 |
980 |
980 |
114.30 |
5.65 |
0.74 |
0.85 |
3 |
A1 |
537 |
537 |
43.89 |
16.07 |
0.04 |
0.08 |
4 |
A1 |
188 |
188 |
2.74 |
2.11 |
0.62 |
0.77 |
5 |
A2 |
723 |
723 |
0.00 |
3.99 |
0.75 |
0.86 |
6 |
B1 |
2343 |
2343 |
80.38 |
64.75 |
0.75 |
0.86 |
7 |
B1 |
608 |
608 |
34.06 |
0.99 |
0.75 |
0.86 |
8 |
B2 |
893 |
893 |
253.23 |
1.51 |
0.75 |
0.86 |
9 |
B2 |
599 |
599 |
141.08 |
3.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4599.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4599.4 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.