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

using model chemistry: CCD/6-31G

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 CCD/6-31G
 hartrees
Energy at 0K-1870.118204
Energy at 298.15K-1870.117474
HF Energy-1869.742516
Nuclear repulsion energy103.281584
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 CCD/6-31G
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 3719 3568 964.11      
2 Σ 429 411 66.18      
3 Π 158 151 3.59      
3 Π 158 151 3.59      

Unscaled Zero Point Vibrational Energy (zpe) 2231.2 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 2140.8 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 CCD/6-31G
B
0.12727

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.782
C2 0.000 0.000 -1.183
N3 0.000 0.000 -2.339

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.96503.1219
C21.96501.1569
N33.12191.1569

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