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

using model chemistry: MP2/6-311G**

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 MP2/6-311G**
 hartrees
Energy at 0K-1870.603310
Energy at 298.15K-1870.602679
HF Energy-1869.964263
Nuclear repulsion energy109.134386
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 MP2/6-311G**
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 2113 2007 109.51      
2 Σ 454 431 90.97      
3 Π 181 172 1.03      
3 Π 181 172 1.03      

Unscaled Zero Point Vibrational Energy (zpe) 1463.6 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 1390.7 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 MP2/6-311G**
B
0.14343

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.732
N2 0.000 0.000 -1.143
C3 0.000 0.000 -2.328

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.87533.0605
N21.87531.1852
C33.06051.1852

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