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All results from a given calculation for ZnNC (Zinc isocyanide)

using model chemistry: MP2/6-31G**

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 MP2/6-31G**
 hartrees
Energy at 0K-1870.298870
Energy at 298.15K-1870.298026
HF Energy-1869.785094
Nuclear repulsion energy110.248599
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 MP2/6-31G**
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 2097 1964 174.03      
2 Σ 498 466 70.88      
3 Π 107 100 0.20      
3 Π 107 100 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 1403.9 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 1314.7 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 MP2/6-31G**
B
0.14632

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.724
N2 0.000 0.000 -1.119
C3 0.000 0.000 -2.315

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.84243.0384
N21.84241.1960
C33.03841.1960

picture of Zinc isocyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Zn1 N2 C3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability