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

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G
 hartrees
Energy at 0K-1861.385194
Energy at 298.15K-1861.384740
HF Energy-1860.943429
Nuclear repulsion energy111.989877
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/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 2045 1952 135.27      
2 Σ 557 532 54.34      
3 Π 216 206 0.33      
3 Π 216 206 0.33      

Unscaled Zero Point Vibrational Energy (zpe) 1516.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1447.7 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=FULL/3-21G
B
0.15084

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.712
N2 0.000 0.000 -1.088
C3 0.000 0.000 -2.289

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.79953.0011
N21.79951.2016
C33.00111.2016

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