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

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-1871.257153
Energy at 298.15K-1871.256550
HF Energy-1870.019240
Nuclear repulsion energy103.324069
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/6-311+G(3df,2p)
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 2665 2665 15.53      
2 Σ 426 426 70.91      
3 Π 198 198 3.81      
3 Π 198 198 3.81      

Unscaled Zero Point Vibrational Energy (zpe) 1743.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1743.0 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/6-311+G(3df,2p)
B
0.12730

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.783
C2 0.000 0.000 -1.189
N3 0.000 0.000 -2.336

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.97133.1186
C21.97131.1474
N33.11861.1474

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