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All results from a given calculation for ZnCN (Zinc monocyanide)

using model chemistry: MP2=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-1861.393348
Energy at 298.15K-1861.393075
HF Energy-1860.938333
Nuclear repulsion energy106.774517
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=FULL/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 Σ 4002 3794 854.62      
2 Σ 505 479 56.08      
3 Π 298 283 3.49      
3 Π 298 283 3.49      

Unscaled Zero Point Vibrational Energy (zpe) 2551.9 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2419.2 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=FULL/3-21G*
B
0.13624

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.754
C2 0.000 0.000 -1.119
N3 0.000 0.000 -2.274

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.87293.0288
C21.87291.1559
N33.02881.1559

picture of Zinc monocyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Zn1 C2 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability