Vibrational Frequencies calculated at MP2/daug-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' |
658 |
658 |
0.00 |
13.65 |
0.04 |
0.07 |
| 2 |
A2" |
203 |
203 |
70.65 |
0.00 |
0.75 |
0.86 |
| 3 |
E' |
741 |
741 |
109.09 |
1.45 |
0.75 |
0.86 |
| 3 |
E' |
741 |
741 |
109.09 |
1.45 |
0.75 |
0.86 |
| 4 |
E' |
197 |
197 |
32.66 |
0.61 |
0.75 |
0.86 |
| 4 |
E' |
197 |
197 |
32.66 |
0.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1367.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1367.6 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.