Vibrational Frequencies calculated at MP2/CEP-121G*
| 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' |
3718 |
3543 |
90.97 |
81.73 |
0.27 |
0.43 |
| 2 |
A' |
1208 |
1151 |
53.34 |
7.88 |
0.56 |
0.72 |
| 3 |
A' |
845 |
805 |
76.00 |
9.38 |
0.29 |
0.45 |
Unscaled Zero Point Vibrational Energy (zpe) 2885.6 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 2749.4 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.