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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-1870.287769
Energy at 298.15K-1870.286969
HF Energy-1869.785907
Nuclear repulsion energy110.146428
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 QCISD/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 2144 2018 223.55      
2 Σ 497 468 66.56      
3 Π 119 112 0.00      
3 Π 119 112 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1439.9 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 1355.5 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 QCISD/6-31G**
B
0.14607

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.725
N2 0.000 0.000 -1.123
C3 0.000 0.000 -2.314

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.84823.0386
N21.84821.1904
C33.03861.1904

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