Vibrational Frequencies calculated at MP2/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' |
3193 |
3041 |
23.21 |
|
|
|
2 |
A' |
1319 |
1256 |
111.35 |
|
|
|
3 |
A' |
1136 |
1082 |
276.66 |
|
|
|
4 |
A' |
729 |
695 |
120.60 |
|
|
|
5 |
A' |
586 |
558 |
7.24 |
|
|
|
6 |
A' |
327 |
311 |
0.28 |
|
|
|
7 |
A" |
1397 |
1330 |
31.03 |
|
|
|
8 |
A" |
1188 |
1132 |
212.37 |
|
|
|
9 |
A" |
321 |
305 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5097.0 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 4854.9 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.