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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G
 hartrees
Energy at 0K-1870.141210
Energy at 298.15K-1870.140494
HF Energy-1869.742523
Nuclear repulsion energy103.067258
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 MP3=FULL/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 3584 3584 717.45      
2 Σ 428 428 69.47      
3 Π 162 162 3.12      
3 Π 162 162 3.12      

Unscaled Zero Point Vibrational Energy (zpe) 2168.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2168.3 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 MP3=FULL/6-31G
B
0.12671

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.784
C2 0.000 0.000 -1.188
N3 0.000 0.000 -2.343

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.97233.1275
C21.97231.1552
N33.12751.1552

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