Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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 |
3417 |
3312 |
10.03 |
129.69 |
0.10 |
0.17 |
2 |
A1 |
1531 |
1483 |
26.11 |
0.62 |
0.75 |
0.86 |
3 |
B2 |
3529 |
3420 |
0.00 |
44.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4238.3 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4107.7 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.