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: B2PLYP=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 B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-1871.379484
Energy at 298.15K-1871.378826
HF Energy-1871.227661
Nuclear repulsion energy109.495669
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=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 2044 2044 202.45      
2 Σ 480 480 56.94      
3 Π 167 167 0.06      
3 Π 167 167 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 1428.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1428.9 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=FULL/6-31G
B
0.14433

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.729
N2 0.000 0.000 -1.127
C3 0.000 0.000 -2.330

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.85623.0586
N21.85621.2024
C33.05861.2024

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