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

using model chemistry: MP3=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-1871.206867
Energy at 298.15K-1871.206265
HF Energy-1870.134677
Nuclear repulsion energy103.240883
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/Def2TZVPP
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 2687 2687 14.82      
2 Σ 417 417 71.26      
3 Π 202 202 3.27      
3 Π 202 202 3.27      

Unscaled Zero Point Vibrational Energy (zpe) 1754.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1754.2 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/Def2TZVPP
B
0.12709

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/Def2TZVPP

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 -1.190
N3 0.000 0.000 -2.337

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.97383.1209
C21.97381.1471
N33.12091.1471

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