Vibrational Frequencies calculated at MP2/Def2TZVPP
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 |
1295 |
1232 |
166.76 |
|
|
|
2 |
A1 |
858 |
816 |
128.84 |
|
|
|
3 |
A1 |
551 |
524 |
28.59 |
|
|
|
4 |
A1 |
386 |
367 |
0.05 |
|
|
|
5 |
A2 |
385 |
366 |
0.00 |
|
|
|
6 |
B1 |
894 |
851 |
253.33 |
|
|
|
7 |
B1 |
539 |
513 |
22.71 |
|
|
|
8 |
B2 |
1538 |
1464 |
267.27 |
|
|
|
9 |
B2 |
543 |
517 |
34.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3494.3 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3324.8 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.