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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G*
 hartrees
Energy at 0K-1818.178945
Energy at 298.15K 
Nuclear repulsion energy77.054652
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 MP2=FULL/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 3079 2916 19.38      
2 A1 1207 1144 3.00      
3 A1 518 490 21.11      
4 E 3185 3016 28.01      
4 E 3185 3016 28.01      
5 E 1480 1402 4.14      
5 E 1480 1402 4.14      
6 E 657 622 35.75      
6 E 657 622 35.75      

Unscaled Zero Point Vibrational Energy (zpe) 7723.8 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7315.2 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 MP2=FULL/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.480
C2 0.000 0.000 -1.474
H3 0.000 1.024 -1.852
H4 0.887 -0.512 -1.852
H5 -0.887 -0.512 -1.852

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn11.95442.54742.54742.5474
C21.95441.09161.09161.0916
H32.54741.09161.77361.7736
H42.54741.09161.77361.7736
H52.54741.09161.77361.7736

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 110.271 Zn1 C2 H4 110.271
Zn1 C2 H5 110.271 H3 C2 H4 108.659
H3 C2 H5 108.659 H4 C2 H5 108.659
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability