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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-156.149966
Energy at 298.15K-156.149443
HF Energy-155.776750
Nuclear repulsion energy52.589913
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/LANL2DZ
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 4336 4176 3276.96      
2 Σ 430 415 74.67      
3 Π 228 219 2.71      
3 Π 228 219 2.71      

Unscaled Zero Point Vibrational Energy (zpe) 2610.7 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2514.3 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 MP2/LANL2DZ
B
0.12586

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.787
C2 0.000 0.000 -1.192
N3 0.000 0.000 -2.351

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.97883.1382
C21.97881.1593
N33.13821.1593

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