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

using model chemistry: CCSD=FULL/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 CCSD=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-1871.311054
Energy at 298.15K-1871.310279
HF Energy-1870.020047
Nuclear repulsion energy109.477433
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=FULL/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 2163 2163 275.19      
2 Σ 476 476 81.85      
3 Π 130 130 0.69      
3 Π 130 130 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 1449.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1449.2 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=FULL/6-311+G(3df,2p)
B
0.14434

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.730
N2 0.000 0.000 -1.144
C3 0.000 0.000 -2.318

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.87443.0479
N21.87441.1736
C33.04791.1736

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