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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-1870.366241
Energy at 298.15K-1870.365423
HF Energy-1869.785265
Nuclear repulsion energy110.305515
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=FULL/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 2103 1981 173.29      
2 Σ 497 468 71.18      
3 Π 115 109 0.21      
3 Π 115 109 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 1415.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1333.3 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 MP2=FULL/6-31G*
B
0.14647

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.724
N2 0.000 0.000 -1.118
C3 0.000 0.000 -2.313

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.84193.0366
N21.84191.1947
C33.03661.1947

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