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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-1817.545865
Energy at 298.15K 
Nuclear repulsion energy75.094810
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/6-31+G**
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 3091 2922 28.86      
2 A1 1154 1091 14.23      
3 A1 451 427 3.35      
4 E 3203 3028 11.86      
4 E 3203 3028 11.86      
5 E 1491 1410 3.46      
5 E 1491 1410 3.46      
6 E 629 594 0.21      
6 E 629 594 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 7671.2 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 7252.3 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/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.494
C2 0.000 0.000 -1.529
H3 0.000 1.033 -1.880
H4 0.894 -0.516 -1.880
H5 -0.894 -0.516 -1.880

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn12.02312.58922.58922.5892
C22.02311.09081.09081.0908
H32.58921.09081.78881.7888
H42.58921.09081.78881.7888
H52.58921.09081.78881.7888

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 108.777 Zn1 C2 H4 108.777
Zn1 C2 H5 108.777 H3 C2 H4 110.156
H3 C2 H5 110.156 H4 C2 H5 110.156
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability