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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-1817.348569
Energy at 298.15K 
Nuclear repulsion energy74.927286
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 QCISD/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 3002 2893 29.11      
2 A1 1239 1194 9.44      
3 A1 462 445 3.29      
4 E 3095 2983 19.92      
4 E 3095 2983 19.92      
5 E 1481 1427 4.07      
5 E 1481 1427 4.07      
6 E 639 616 2.96      
6 E 639 616 2.96      

Unscaled Zero Point Vibrational Energy (zpe) 7566.2 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 7290.8 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 QCISD/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.495
C2 0.000 0.000 -1.524
H3 0.000 1.036 -1.903
H4 0.897 -0.518 -1.903
H5 -0.897 -0.518 -1.903

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn12.01912.61202.61202.6120
C22.01911.10311.10311.1031
H32.61201.10311.79471.7947
H42.61201.10311.79471.7947
H52.61201.10311.79471.7947

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 110.070 Zn1 C2 H4 110.070
Zn1 C2 H5 110.070 H3 C2 H4 108.866
H3 C2 H5 108.866 H4 C2 H5 108.866
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability