Vibrational Frequencies calculated at MP2/SDD
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 |
977 |
943 |
276.24 |
2.29 |
0.64 |
0.78 |
2 |
A1 |
568 |
548 |
12.27 |
6.99 |
0.00 |
0.00 |
3 |
A1 |
397 |
383 |
0.13 |
10.59 |
0.27 |
0.42 |
4 |
A1 |
241 |
233 |
0.00 |
6.10 |
0.69 |
0.82 |
5 |
A2 |
288 |
278 |
0.00 |
3.27 |
0.75 |
0.86 |
6 |
B1 |
833 |
804 |
308.76 |
2.64 |
0.75 |
0.86 |
7 |
B1 |
389 |
376 |
1.46 |
6.22 |
0.75 |
0.86 |
8 |
B2 |
1017 |
982 |
235.08 |
0.63 |
0.75 |
0.86 |
9 |
B2 |
386 |
372 |
2.19 |
4.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2548.1 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2459.7 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.