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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-232.672937
Energy at 298.15K 
Nuclear repulsion energy40.003110
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/CEP-121G
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 2946 2875 28.81      
2 A1 1201 1172 0.70      
3 A1 494 482 9.36      
4 E 3073 2999 19.98      
4 E 3073 2999 19.98      
5 E 1471 1436 6.30      
5 E 1471 1436 6.30      
6 E 610 595 1.25      
6 E 610 595 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 7474.6 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 7295.2 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/CEP-121G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.491
C2 0.000 0.000 -1.514
H3 0.000 1.043 -1.880
H4 0.903 -0.521 -1.880
H5 -0.903 -0.521 -1.880

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn12.00482.58982.58982.5898
C22.00481.10491.10491.1049
H32.58981.10491.80571.8057
H42.58981.10491.80571.8057
H52.58981.10491.80571.8057

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 109.338 Zn1 C2 H4 109.338
Zn1 C2 H5 109.338 H3 C2 H4 109.604
H3 C2 H5 109.604 H4 C2 H5 109.604
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability