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

using model chemistry: MP3/6-31G*

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 MP3/6-31G*
 hartrees
Energy at 0K-1870.271617
Energy at 298.15K-1870.270649
HF Energy-1869.786292
Nuclear repulsion energy104.084822
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 MP3/6-31G*
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 3066 2877 162.79      
2 Σ 440 413 63.14      
3 Π 86 80 3.06      
3 Π 86 80 3.06      

Unscaled Zero Point Vibrational Energy (zpe) 1838.5 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 1725.6 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 MP3/6-31G*
B
0.12931

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.776
C2 0.000 0.000 -1.168
N3 0.000 0.000 -2.324

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.94433.0994
C21.94431.1552
N33.09941.1552

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