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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-1808.801697
Energy at 298.15K 
Nuclear repulsion energy78.154244
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/3-21G
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 3013 2920 21.35      
2 A1 1308 1268 0.19      
3 A1 580 562 10.29      
4 E 3081 2986 17.40      
4 E 3081 2986 17.40      
5 E 1502 1456 7.69      
5 E 1502 1456 7.69      
6 E 629 610 1.62      
6 E 629 610 1.62      

Unscaled Zero Point Vibrational Energy (zpe) 7662.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7426.8 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/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.472
C2 0.000 0.000 -1.441
H3 0.000 1.024 -1.843
H4 0.887 -0.512 -1.843
H5 -0.887 -0.512 -1.843

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn11.91302.53182.53182.5318
C21.91301.10031.10031.1003
H32.53181.10031.77371.7737
H42.53181.10031.77371.7737
H52.53181.10031.77371.7737

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 111.456 Zn1 C2 H4 111.456
Zn1 C2 H5 111.456 H3 C2 H4 107.416
H3 C2 H5 107.416 H4 C2 H5 107.416
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability