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-1817.444583
Energy at 298.15K 
Nuclear repulsion energy76.253852
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
(Å4/u)
Dep P Dep U
1 A1 3059 2913 20.26      
2 A1 1237 1178 11.10      
3 A1 508 483 6.38      
4 E 3148 2998 15.65      
4 E 3148 2998 15.65      
5 E 1480 1410 4.28      
5 E 1480 1410 4.28      
6 E 631 601 2.21      
6 E 631 601 2.21      

Unscaled Zero Point Vibrational Energy (zpe) 7660.8 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7295.4 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 -1.490
H3 0.000 1.026 -1.879
H4 0.888 -0.513 -1.879
H5 -0.888 -0.513 -1.879

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn11.97602.57802.57802.5780
C21.97601.09721.09721.0972
H32.57801.09721.77691.7769
H42.57801.09721.77691.7769
H52.57801.09721.77691.7769

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 110.771 Zn1 C2 H4 110.771
Zn1 C2 H5 110.771 H3 C2 H4 108.141
H3 C2 H5 108.141 H4 C2 H5 108.141
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability