Vibrational Frequencies calculated at MP2/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 |
A' |
3742 |
3588 |
71.56 |
57.39 |
0.16 |
0.28 |
2 |
A' |
1254 |
1203 |
45.45 |
3.68 |
0.34 |
0.51 |
3 |
A' |
741 |
710 |
9.55 |
11.11 |
0.16 |
0.28 |
Unscaled Zero Point Vibrational Energy (zpe) 2868.3 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2750.7 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.