Vibrational Frequencies calculated at MP2=FULL/3-21G*
| 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' |
3404 |
3227 |
1.45 |
69.26 |
0.37 |
0.54 |
| 2 |
A' |
1316 |
1247 |
70.80 |
7.38 |
0.73 |
0.84 |
| 3 |
A' |
1010 |
958 |
0.48 |
3.30 |
0.26 |
0.42 |
Unscaled Zero Point Vibrational Energy (zpe) 2864.7 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2715.8 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.