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' |
3183 |
3018 |
3601.24 |
17606.92 |
0.64 |
0.78 |
2 |
A' |
2366 |
2243 |
11.72 |
530.60 |
0.70 |
0.82 |
3 |
A' |
1025 |
972 |
137.50 |
349.59 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 3287.2 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3116.3 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.