Vibrational Frequencies calculated at MP2/aug-cc-pVDZ
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' |
1052 |
1009 |
153.11 |
3.02 |
0.58 |
0.73 |
2 |
A' |
810 |
777 |
223.19 |
6.39 |
0.70 |
0.82 |
3 |
A' |
508 |
487 |
0.74 |
12.34 |
0.01 |
0.02 |
4 |
A' |
345 |
331 |
0.20 |
1.98 |
0.67 |
0.80 |
5 |
A' |
312 |
299 |
0.20 |
5.21 |
0.17 |
0.29 |
6 |
A' |
225 |
216 |
0.11 |
2.18 |
0.57 |
0.72 |
7 |
A" |
846 |
811 |
210.25 |
3.86 |
0.75 |
0.86 |
8 |
A" |
395 |
379 |
0.02 |
2.12 |
0.75 |
0.86 |
9 |
A" |
211 |
202 |
0.07 |
1.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2351.6 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2255.2 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.