Vibrational Frequencies calculated at MP2=FULL/STO-3G
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' |
3475 |
3089 |
17.17 |
71.31 |
0.35 |
0.52 |
2 |
A' |
2853 |
2536 |
11.19 |
1.65 |
0.50 |
0.67 |
3 |
A' |
1324 |
1177 |
46.72 |
8.14 |
0.69 |
0.82 |
4 |
A' |
1030 |
915 |
20.67 |
25.43 |
0.24 |
0.38 |
5 |
A' |
455 |
404 |
21.79 |
0.55 |
0.46 |
0.63 |
6 |
A" |
445 |
396 |
4.44 |
0.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4790.9 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 4258.6 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.