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: 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-1817.469841
Energy at 298.15K 
Nuclear repulsion energy76.315328
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 3099 2918 22.08      
2 A1 1238 1165 15.72      
3 A1 508 478 7.02      
4 E 3196 3008 17.63      
4 E 3196 3008 17.63      
5 E 1485 1398 2.75      
5 E 1485 1398 2.75      
6 E 631 594 1.62      
6 E 631 594 1.62      

Unscaled Zero Point Vibrational Energy (zpe) 7733.8 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 7280.6 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 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 0.486
C2 0.000 0.000 -1.491
H3 0.000 1.020 -1.878
H4 0.883 -0.510 -1.878
H5 -0.883 -0.510 -1.878

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn11.97662.57482.57482.5748
C21.97661.09101.09101.0910
H32.57481.09101.76651.7665
H42.57481.09101.76651.7665
H52.57481.09101.76651.7665

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 110.805 Zn1 C2 H4 110.805
Zn1 C2 H5 110.805 H3 C2 H4 108.105
H3 C2 H5 108.105 H4 C2 H5 108.105
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability