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

using model chemistry: MP2=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 MP2=FULL/6-31G
 hartrees
Energy at 0K-1870.202615
Energy at 298.15K-1870.201827
HF Energy-1869.742422
Nuclear repulsion energy103.724536
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=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 4288 4074 2506.09      
2 Σ 437 415 72.94      
3 Π 138 131 4.69      
3 Π 138 131 4.69      

Unscaled Zero Point Vibrational Energy (zpe) 2500.3 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 2375.6 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=FULL/6-31G
B
0.12839

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

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 -1.175
N3 0.000 0.000 -2.330

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.95423.1093
C21.95421.1551
N33.10931.1551

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