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

using model chemistry: MP2/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-1870.846748
Energy at 298.15K-1870.846134
HF Energy-1870.145412
Nuclear repulsion energy103.655615
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-pVDZ
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 3714 3538 1269.60      
2 Σ 437 416 64.62      
3 Π 191 182 4.27      
3 Π 191 182 4.27      

Unscaled Zero Point Vibrational Energy (zpe) 2266.3 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2158.6 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-pVDZ
B
0.12826

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.779
C2 0.000 0.000 -1.171
N3 0.000 0.000 -2.334

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.95023.1129
C21.95021.1627
N33.11291.1627

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