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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-1861.275110
Energy at 298.15K-1861.274681
HF Energy-1860.945401
Nuclear repulsion energy112.185076
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 CID/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 2210 2057 226.11      
2 Σ 568 528 60.35      
3 Π 222 207 0.00      
3 Π 222 207 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1611.3 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1499.3 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 CID/3-21G*
B
0.15147

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.711
N2 0.000 0.000 -1.095
C3 0.000 0.000 -2.278

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.80632.9889
N21.80631.1826
C32.98891.1826

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