Vibrational Frequencies calculated at MP2=FULL/6-31G
| 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 |
1269 |
1205 |
0.21 |
10365.71 |
0.34 |
0.50 |
| 2 |
A1 |
730 |
693 |
9.05 |
6727.85 |
0.34 |
0.51 |
| 3 |
B2 |
2148 |
2041 |
1528.91 |
15100.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2073.0 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1969.6 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.