return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-1818.928093
Energy at 298.15K-1818.931041
HF Energy-1818.928093
Nuclear repulsion energy77.988211
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 TPSSh/6-31G(2df,p)
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 3018 2912 15.62      
2 A1 1182 1140 8.07      
3 A1 553 534 12.73      
4 E 3108 2999 11.01      
4 E 3108 2999 11.01      
5 E 1450 1399 2.99      
5 E 1450 1399 2.99      
6 E 591 570 0.64      
6 E 591 570 0.64      

Unscaled Zero Point Vibrational Energy (zpe) 7524.9 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 7261.6 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 TPSSh/6-31G(2df,p)
ABC
5.29116 0.33310 0.33310

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.467
C2 0.000 0.000 -1.431
H3 0.000 1.027 -1.812
H4 0.889 -0.513 -1.812
H5 -0.889 -0.513 -1.812

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn11.89862.49992.49992.4999
C21.89861.09501.09501.0950
H32.49991.09501.77821.7782
H42.49991.09501.77821.7782
H52.49991.09501.77821.7782

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 110.353 Zn1 C2 H4 110.353
Zn1 C2 H5 110.353 H3 C2 H4 108.575
H3 C2 H5 108.575 H4 C2 H5 108.575
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability