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All results from a given calculation for ZnNC (Zinc isocyanide)

using model chemistry: MP3/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-1870.924028
Energy at 298.15K-1870.923211
HF Energy-1870.171732
Nuclear repulsion energy109.379851
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/cc-pVTZ
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 2219 2096 289.44      
2 Σ 480 453 86.43      
3 Π 117 110 0.47      
3 Π 117 110 0.47      

Unscaled Zero Point Vibrational Energy (zpe) 1465.7 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 1384.7 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/cc-pVTZ
B
0.14408

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.731
N2 0.000 0.000 -1.147
C3 0.000 0.000 -2.318

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.87843.0493
N21.87841.1708
C33.04931.1708

picture of Zinc isocyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Zn1 N2 C3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability