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

using model chemistry: CID/6-311+G(3df,2p)

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 CID/6-311+G(3df,2p)
 hartrees
Energy at 0K-1870.701847
Energy at 298.15K-1870.701084
HF Energy-1870.020687
Nuclear repulsion energy109.902779
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 CID/6-311+G(3df,2p)
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 2255 2083 323.61      
2 Σ 486 449 92.00      
3 Π 131 121 0.55      
3 Π 131 121 0.55      

Unscaled Zero Point Vibrational Energy (zpe) 1501.5 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 1387.3 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 CID/6-311+G(3df,2p)
B
0.14546

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.728
N2 0.000 0.000 -1.143
C3 0.000 0.000 -2.306

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.87113.0338
N21.87111.1627
C33.03381.1627

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