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' |
3499 |
3355 |
74.12 |
122.76 |
0.24 |
0.39 |
2 |
A' |
2327 |
2232 |
259.18 |
7.93 |
0.51 |
0.68 |
3 |
A' |
1244 |
1193 |
1.83 |
41.66 |
0.18 |
0.31 |
4 |
A' |
1137 |
1090 |
193.62 |
1.93 |
0.51 |
0.67 |
5 |
A' |
533 |
511 |
22.81 |
0.83 |
0.27 |
0.43 |
6 |
A" |
542 |
520 |
4.09 |
0.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4640.4 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 4450.2 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.