Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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' |
3586 |
3368 |
55.98 |
154.01 |
0.29 |
0.45 |
| 2 |
A' |
1410 |
1324 |
113.03 |
7.60 |
0.60 |
0.75 |
| 3 |
A' |
1137 |
1068 |
111.22 |
9.64 |
0.57 |
0.72 |
Unscaled Zero Point Vibrational Energy (zpe) 3066.3 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 2879.9 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.