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All results from a given calculation for ZnCH3 (Zinc monomethyl)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-1817.425126
Energy at 298.15K 
Nuclear repulsion energy76.221433
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3101 2910 19.03      
2 A1 1245 1169 10.08      
3 A1 515 483 8.04      
4 E 3193 2997 13.35      
4 E 3193 2997 13.35      
5 E 1492 1400 4.88      
5 E 1492 1400 4.88      
6 E 636 597 2.26      
6 E 636 597 2.26      

Unscaled Zero Point Vibrational Energy (zpe) 7751.6 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7275.7 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.
Rotational Constants (cm-1) from geometry optimized at MP3/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.486
C2 0.000 0.000 -1.492
H3 0.000 1.023 -1.880
H4 0.886 -0.511 -1.880
H5 -0.886 -0.511 -1.880

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn11.97842.57822.57822.5782
C21.97841.09411.09411.0941
H32.57821.09411.77161.7716
H42.57821.09411.77161.7716
H52.57821.09411.77161.7716

picture of Zinc monomethyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Zn1 C2 H3 110.787 Zn1 C2 H4 110.787
Zn1 C2 H5 110.787 H3 C2 H4 108.124
H3 C2 H5 108.124 H4 C2 H5 108.124
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability