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

using model chemistry: HSEh1PBE/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 HSEh1PBE/3-21G
 hartrees
Energy at 0K-1810.062533
Energy at 298.15K-1810.065632
HF Energy-1810.062533
Nuclear repulsion energy80.649562
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 HSEh1PBE/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 3064 2952 13.49      
2 A1 1319 1271 3.17      
3 A1 653 629 14.35      
4 E 3140 3025 8.74      
4 E 3140 3025 8.73      
5 E 1483 1428 13.37      
5 E 1483 1428 13.35      
6 E 662 638 2.54      
6 E 662 638 2.54      

Unscaled Zero Point Vibrational Energy (zpe) 7803.6 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 7517.2 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 HSEh1PBE/3-21G
ABC
5.37783 0.35933 0.35933

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.456
C2 0.000 0.000 -1.384
H3 0.000 1.018 -1.791
H4 0.882 -0.509 -1.791
H5 -0.882 -0.509 -1.791

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn11.84042.46702.46702.4670
C21.84041.09641.09641.0964
H32.46701.09641.76361.7636
H42.46701.09641.76361.7636
H52.46701.09641.76361.7636

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 111.773 Zn1 C2 H4 111.773
Zn1 C2 H5 111.773 H3 C2 H4 107.074
H3 C2 H5 107.074 H4 C2 H5 107.074
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability