Vibrational Frequencies calculated at MP2/TZVP
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' |
3787 |
3590 |
38.98 |
49.87 |
0.31 |
0.47 |
2 |
A' |
1379 |
1308 |
59.47 |
4.73 |
0.73 |
0.84 |
3 |
A' |
965 |
915 |
1.60 |
6.84 |
0.27 |
0.43 |
Unscaled Zero Point Vibrational Energy (zpe) 3065.7 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 2906.0 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.