Vibrational Frequencies calculated at MP2=FULL/cc-pCVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1130 |
1075 |
486.23 |
1.27 |
0.74 |
0.85 |
2 |
A1 |
799 |
760 |
34.93 |
5.43 |
0.00 |
0.01 |
3 |
A1 |
488 |
464 |
0.07 |
4.74 |
0.34 |
0.51 |
4 |
E |
1252 |
1191 |
291.90 |
0.52 |
0.75 |
0.86 |
4 |
E |
1252 |
1191 |
291.90 |
0.52 |
0.75 |
0.86 |
5 |
E |
573 |
545 |
1.92 |
1.05 |
0.75 |
0.86 |
5 |
E |
573 |
545 |
1.92 |
1.05 |
0.75 |
0.86 |
6 |
E |
356 |
338 |
0.01 |
1.14 |
0.75 |
0.86 |
6 |
E |
356 |
338 |
0.01 |
1.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3388.7 cm
-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 3223.0 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.