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

using model chemistry: MP2/cc-pVTZ

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 MP2/cc-pVTZ
 hartrees
Energy at 0K-1870.987809
Energy at 298.15K-1870.986968
HF Energy-1870.169899
Nuclear repulsion energy109.797155
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 MP2/cc-pVTZ
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 2072 1967 201.01      
2 Σ 479 455 80.66      
3 Π 110 104 1.06      
3 Π 110 104 1.06      

Unscaled Zero Point Vibrational Energy (zpe) 1385.1 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 1315.1 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 MP2/cc-pVTZ
B
0.14517

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

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 -1.132
C3 0.000 0.000 -2.318

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.85903.0451
N21.85901.1860
C33.04511.1860

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