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All results from a given calculation for ZnCN (Zinc monocyanide)

using model chemistry: CISD/3-21G

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 CISD/3-21G
 hartrees
Energy at 0K-1861.282138
Energy at 298.15K-1861.281876
HF Energy-1860.938676
Nuclear repulsion energy105.989603
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 CISD/3-21G
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 3015 2838 37.08      
2 Σ 497 468 54.00      
3 Π 304 286 1.63      
3 Π 304 286 1.63      

Unscaled Zero Point Vibrational Energy (zpe) 2060.4 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 1939.4 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 CISD/3-21G
B
0.13421

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.760
C2 0.000 0.000 -1.132
N3 0.000 0.000 -2.289

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.89233.0493
C21.89231.1570
N33.04931.1570

picture of Zinc monocyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Zn1 C2 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability