Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
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 |
3465 |
3314 |
6.06 |
127.40 |
0.09 |
0.16 |
2 |
A1 |
1544 |
1477 |
30.83 |
0.60 |
0.26 |
0.42 |
3 |
B2 |
3572 |
3416 |
1.06 |
40.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4290.8 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 4103.7 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.