Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
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' |
3490 |
3313 |
31.63 |
54.22 |
0.19 |
0.32 |
2 |
A' |
1037 |
984 |
41.15 |
3.03 |
0.74 |
0.85 |
3 |
A' |
648 |
615 |
1.15 |
14.47 |
0.05 |
0.10 |
4 |
A' |
296 |
281 |
0.07 |
6.09 |
0.44 |
0.61 |
5 |
A" |
1339 |
1271 |
1.01 |
1.75 |
0.75 |
0.86 |
6 |
A" |
741 |
704 |
33.10 |
5.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3774.9 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3583.9 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.