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

using model chemistry: CISD/cc-pVTZ

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 CISD/cc-pVTZ
 hartrees
Energy at 0K-1870.857758
Energy at 298.15K-1870.856974
HF Energy-1870.172001
Nuclear repulsion energy109.872702
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 CISD/cc-pVTZ
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 2249 2091 310.44      
2 Σ 486 452 89.19      
3 Π 125 116 0.34      
3 Π 125 116 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 1491.9 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 1387.2 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 CISD/cc-pVTZ
B
0.14538

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.728
N2 0.000 0.000 -1.143
C3 0.000 0.000 -2.307

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.87073.0352
N21.87071.1645
C33.03521.1645

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