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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G
 hartrees
Energy at 0K-1817.406256
Energy at 298.15K 
Nuclear repulsion energy75.703624
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 MP2=FULL/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 3054 2901 20.42      
2 A1 1288 1223 1.37      
3 A1 510 484 10.48      
4 E 3151 2993 17.19      
4 E 3151 2993 17.19      
5 E 1498 1423 5.09      
5 E 1498 1423 5.09      
6 E 660 627 2.74      
6 E 660 627 2.74      

Unscaled Zero Point Vibrational Energy (zpe) 7733.5 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 7347.6 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.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.490
C2 0.000 0.000 -1.504
H3 0.000 1.029 -1.890
H4 0.891 -0.515 -1.890
H5 -0.891 -0.515 -1.890

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn11.99342.59312.59312.5931
C21.99341.09961.09961.0996
H32.59311.09961.78301.7830
H42.59311.09961.78301.7830
H52.59311.09961.78301.7830

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 110.589 Zn1 C2 H4 110.589
Zn1 C2 H5 110.589 H3 C2 H4 108.331
H3 C2 H5 108.331 H4 C2 H5 108.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability