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

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-1870.928882
Energy at 298.15K-1870.928049
HF Energy-1870.146562
Nuclear repulsion energy108.705094
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
(Å4/u)
Dep P Dep U
1 Σ 2210 2078 279.92      
2 Σ 470 442 82.92      
3 Π 115 108 0.29      
3 Π 115 108 0.29      

Unscaled Zero Point Vibrational Energy (zpe) 1454.9 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 1368.0 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=FULL/cc-pVDZ
B
0.14231

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 0.735
N2 0.000 0.000 -1.150
C3 0.000 0.000 -2.335

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.88543.0709
N21.88541.1855
C33.07091.1855

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