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

using model chemistry: CCSD/6-311+G(3df,2p)

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 CCSD/6-311+G(3df,2p)
 hartrees
Energy at 0K-1870.794933
Energy at 298.15K-1870.794138
HF Energy-1870.019835
Nuclear repulsion energy109.386012
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 CCSD/6-311+G(3df,2p)
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 2153 2031 275.67      
2 Σ 475 448 81.10      
3 Π 125 117 0.64      
3 Π 125 117 0.64      

Unscaled Zero Point Vibrational Energy (zpe) 1438.3 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1356.4 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 CCSD/6-311+G(3df,2p)
B
0.14410

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.731
N2 0.000 0.000 -1.144
C3 0.000 0.000 -2.320

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.87503.0510
N21.87501.1760
C33.05101.1760

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