return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/6-31G(2df,p)

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 CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-1870.407452
Energy at 298.15K-1870.406670
HF Energy-1869.800352
Nuclear repulsion energy111.533650
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 CCSD/6-31G(2df,p)
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 2174 2055 241.44      
2 Σ 526 497 67.27      
3 Π 118 111 0.59      
3 Π 118 111 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 1467.5 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 1387.5 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 CCSD/6-31G(2df,p)
B
0.14976

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.716
N2 0.000 0.000 -1.107
C3 0.000 0.000 -2.287

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.82253.0025
N21.82251.1801
C33.00251.1801

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