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

using model chemistry: QCISD/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 QCISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-1870.798235
Energy at 298.15K-1870.797439
HF Energy-1870.019653
Nuclear repulsion energy109.408232
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 QCISD/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 2133 2034 268.96      
2 Σ 475 453 79.19      
3 Π 124 119 0.65      
3 Π 124 119 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 1428.0 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 1361.9 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 QCISD/6-311+G(3df,2p)
B
0.14416

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.731
N2 0.000 0.000 -1.143
C3 0.000 0.000 -2.320

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.87353.0511
N21.87351.1776
C33.05111.1776

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