Vibrational Frequencies calculated at MP2/TZVP
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 |
1261 |
1196 |
546.17 |
0.48 |
0.30 |
0.47 |
2 |
A1 |
706 |
669 |
38.21 |
4.64 |
0.05 |
0.10 |
3 |
A1 |
430 |
408 |
9.64 |
1.78 |
0.55 |
0.71 |
4 |
B1 |
609 |
578 |
56.95 |
1.16 |
0.75 |
0.86 |
5 |
B2 |
1452 |
1376 |
384.71 |
0.08 |
0.75 |
0.86 |
6 |
B2 |
349 |
331 |
3.30 |
1.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2403.5 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2278.3 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.