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 ZnNC (Zinc isocyanide)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-318.608357
Energy at 298.15K-318.607715
HF Energy-318.226469
Nuclear repulsion energy78.503121
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/SDD
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 1961 1893 213.47      
2 Σ 473 457 74.29      
3 Π 175 169 0.96      
3 Π 175 169 0.96      

Unscaled Zero Point Vibrational Energy (zpe) 1392.1 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1343.8 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/SDD
B
0.14206

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.734
N2 0.000 0.000 -1.132
C3 0.000 0.000 -2.351

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.86633.0856
N21.86631.2194
C33.08561.2194

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