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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-1871.057419
Energy at 298.15K-1871.056825
HF Energy-1870.145259
Nuclear repulsion energy103.880229
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/cc-pVDZ
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 3703 3519 1225.77      
2 Σ 441 419 64.22      
3 Π 197 187 4.32      
3 Π 197 187 4.32      

Unscaled Zero Point Vibrational Energy (zpe) 2268.3 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 2155.8 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/cc-pVDZ
B
0.12883

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.777
C2 0.000 0.000 -1.167
N3 0.000 0.000 -2.330

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.94433.1067
C21.94431.1624
N33.10671.1624

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