return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for ZnCN (Zinc monocyanide)

using model chemistry: B2PLYP=FULL/6-31G**

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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-1871.463445
Energy at 298.15K-1871.462410
HF Energy-1871.265899
Nuclear repulsion energy104.374492
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 B2PLYP=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2219 2219 36.57      
2 Σ 437 437 46.97      
3 Π 67 67 2.09      
3 Π 67 67 2.09      

Unscaled Zero Point Vibrational Energy (zpe) 1395.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1395.2 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 B2PLYP=FULL/6-31G**
B
0.13015

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.772
C2 0.000 0.000 -1.151
N3 0.000 0.000 -2.324

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.92283.0960
C21.92281.1732
N33.09601.1732

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