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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-103.353229
Energy at 298.15K 
Nuclear repulsion energy35.291975
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/LANL2DZ
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 3010 2899 39.08      
2 A1 1227 1182 0.53      
3 A1 467 450 11.04      
4 E 3131 3015 22.41      
4 E 3131 3015 22.41      
5 E 1472 1418 9.55      
5 E 1472 1418 9.55      
6 E 624 601 3.21      
6 E 624 601 3.21      

Unscaled Zero Point Vibrational Energy (zpe) 7579.8 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 7300.1 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/LANL2DZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.502
C2 0.000 0.000 -1.550
H3 0.000 1.042 -1.920
H4 0.902 -0.521 -1.920
H5 -0.902 -0.521 -1.920

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn12.05142.63662.63662.6366
C22.05141.10581.10581.1058
H32.63661.10581.80451.8045
H42.63661.10581.80451.8045
H52.63661.10581.80451.8045

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 109.580 Zn1 C2 H4 109.580
Zn1 C2 H5 109.580 H3 C2 H4 109.362
H3 C2 H5 109.362 H4 C2 H5 109.362
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability