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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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 B2PLYP=FULLultrafine/3-21G
 hartrees
Energy at 0K-1862.553010
Energy at 298.15K 
HF Energy-1862.406198
Nuclear repulsion energy113.568883
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 B2PLYP=FULLultrafine/3-21G
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 2092 2092 190.14      
2 Σ 585 585 44.10      
3 Π 213 213 0.00      
3 Π 213 213 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1551.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1551.5 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 B2PLYP=FULLultrafine/3-21G
B
0.15505

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.702
N2 0.000 0.000 -1.068
C3 0.000 0.000 -2.261

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.76972.9629
N21.76971.1932
C32.96291.1932

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