Vibrational Frequencies calculated at MP2/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1099 |
1041 |
189.04 |
1.39 |
0.61 |
0.76 |
2 |
A' |
829 |
786 |
223.34 |
3.93 |
0.66 |
0.80 |
3 |
A' |
473 |
448 |
1.20 |
5.48 |
0.04 |
0.08 |
4 |
A' |
353 |
334 |
0.01 |
3.27 |
0.61 |
0.76 |
5 |
A' |
273 |
259 |
0.31 |
7.15 |
0.24 |
0.39 |
6 |
A' |
164 |
155 |
0.08 |
3.31 |
0.66 |
0.80 |
7 |
A" |
773 |
732 |
236.37 |
6.08 |
0.75 |
0.86 |
8 |
A" |
317 |
300 |
0.03 |
3.39 |
0.75 |
0.86 |
9 |
A" |
200 |
190 |
0.10 |
3.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2239.7 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2123.0 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.