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

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-1817.723038
Energy at 298.15K 
Nuclear repulsion energy76.224411
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/6-311G*
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 3028 2899 45.86      
2 A1 1172 1122 36.55      
3 A1 484 463 6.04      
4 E 3124 2991 36.48      
4 E 3124 2991 36.48      
5 E 1469 1407 3.00      
5 E 1469 1407 3.00      
6 E 641 614 34.53      
6 E 641 614 34.53      

Unscaled Zero Point Vibrational Energy (zpe) 7575.7 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 7253.0 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/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

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 -1.494
H3 0.000 1.028 -1.871
H4 0.891 -0.514 -1.871
H5 -0.891 -0.514 -1.871

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn11.97952.57172.57172.5717
C21.97951.09561.09561.0956
H32.57171.09561.78131.7813
H42.57171.09561.78131.7813
H52.57171.09561.78131.7813

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 110.167 Zn1 C2 H4 110.167
Zn1 C2 H5 110.167 H3 C2 H4 108.767
H3 C2 H5 108.767 H4 C2 H5 108.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability