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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-1808.798369
Energy at 298.15K 
Nuclear repulsion energy78.785367
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 MP2/3-21G*
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 3076 2927 14.52      
2 A1 1341 1276 0.81      
3 A1 602 572 15.14      
4 E 3148 2994 14.60      
4 E 3148 2994 14.60      
5 E 1521 1447 9.17      
5 E 1521 1447 9.17      
6 E 639 608 1.63      
6 E 639 608 1.63      

Unscaled Zero Point Vibrational Energy (zpe) 7817.5 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7436.8 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 MP2/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.468
C2 0.000 0.000 -1.427
H3 0.000 1.019 -1.831
H4 0.882 -0.509 -1.831
H5 -0.882 -0.509 -1.831

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn11.89522.51522.51522.5152
C21.89521.09611.09611.0961
H32.51521.09611.76441.7644
H42.51521.09611.76441.7644
H52.51521.09611.76441.7644

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 111.660 Zn1 C2 H4 111.660
Zn1 C2 H5 111.660 H3 C2 H4 107.196
H3 C2 H5 107.196 H4 C2 H5 107.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability