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

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-1870.936950
Energy at 298.15K-1870.936345
HF Energy-1870.146336
Nuclear repulsion energy102.694083
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/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 3058 2875 178.67      
2 Σ 425 400 65.86      
3 Π 198 186 2.41      
3 Π 198 186 2.41      

Unscaled Zero Point Vibrational Energy (zpe) 1939.1 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 1823.3 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/cc-pVDZ
B
0.12579

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.787
C2 0.000 0.000 -1.193
N3 0.000 0.000 -2.351

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.98013.1387
C21.98011.1586
N33.13871.1586

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