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

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-1817.566548
Energy at 298.15K 
Nuclear repulsion energy77.280929
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(2df,p)
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 3074 2912 13.42      
2 A1 1214 1150 4.84      
3 A1 539 510 11.41      
4 E 3165 2999 10.57      
4 E 3165 2999 10.57      
5 E 1480 1402 3.53      
5 E 1480 1402 3.53      
6 E 610 578 1.40      
6 E 610 578 1.40      

Unscaled Zero Point Vibrational Energy (zpe) 7668.0 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 7264.7 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(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.479
C2 0.000 0.000 -1.466
H3 0.000 1.021 -1.857
H4 0.884 -0.510 -1.857
H5 -0.884 -0.510 -1.857

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn11.94442.54902.54902.5490
C21.94441.09331.09331.0933
H32.54901.09331.76841.7684
H42.54901.09331.76841.7684
H52.54901.09331.76841.7684

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 110.963 Zn1 C2 H4 110.963
Zn1 C2 H5 110.963 H3 C2 H4 107.939
H3 C2 H5 107.939 H4 C2 H5 107.939
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability