Vibrational Frequencies calculated at MP2/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 |
3527 |
3350 |
0.50 |
251.71 |
0.02 |
0.03 |
2 |
A1 |
1551 |
1473 |
22.03 |
8.88 |
0.08 |
0.14 |
3 |
A1 |
805 |
764 |
126.18 |
48.51 |
0.03 |
0.07 |
4 |
B1 |
410 |
390 |
101.59 |
72.23 |
0.75 |
0.86 |
5 |
B2 |
3612 |
3430 |
0.10 |
73.51 |
0.75 |
0.86 |
6 |
B2 |
385 |
365 |
103.33 |
0.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5144.4 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 4885.7 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.