return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-1817.405911
Energy at 298.15K 
Nuclear repulsion energy76.348754
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 CID/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 3127 2888 22.82      
2 A1 1270 1173 6.62      
3 A1 523 483 9.80      
4 E 3217 2971 15.25      
4 E 3217 2971 15.25      
5 E 1514 1398 4.88      
5 E 1514 1398 4.88      
6 E 643 594 2.30      
6 E 643 594 2.30      

Unscaled Zero Point Vibrational Energy (zpe) 7833.3 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7235.6 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 CID/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 -1.489
H3 0.000 1.019 -1.880
H4 0.883 -0.510 -1.880
H5 -0.883 -0.510 -1.880

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn11.97462.57602.57602.5760
C21.97461.09191.09191.0919
H32.57601.09191.76571.7657
H42.57601.09191.76571.7657
H52.57601.09191.76571.7657

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 110.990 Zn1 C2 H4 110.990
Zn1 C2 H5 110.990 H3 C2 H4 107.910
H3 C2 H5 107.910 H4 C2 H5 107.910
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability