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

using model chemistry: MP2/3-21G*

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 MP2/3-21G*
 hartrees
Energy at 0K-1861.332619
Energy at 298.15K-1861.332316
HF Energy-1860.938479
Nuclear repulsion energy106.524106
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 MP2/3-21G*
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 4004 3809 872.07      
2 Σ 505 481 56.53      
3 Π 286 272 3.42      
3 Π 286 272 3.42      

Unscaled Zero Point Vibrational Energy (zpe) 2540.2 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 2416.5 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 MP2/3-21G*
B
0.13559

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.756
C2 0.000 0.000 -1.123
N3 0.000 0.000 -2.279

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.87923.0353
C21.87921.1561
N33.03531.1561

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