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

using model chemistry: MP3/6-311+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 MP3/6-311+G(3df,2p)
 hartrees
Energy at 0K-1870.773108
Energy at 298.15K-1870.772309
HF Energy-1870.020370
Nuclear repulsion energy109.365944
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 MP3/6-311+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 2215 2215 302.18      
2 Σ 478 478 88.80      
3 Π 123 123 0.68      
3 Π 123 123 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 1469.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1469.0 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 MP3/6-311+G(3df,2p)
B
0.14405

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.731
N2 0.000 0.000 -1.148
C3 0.000 0.000 -2.318

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.87923.0494
N21.87921.1702
C33.04941.1702

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