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

using model chemistry: B2PLYP=FULL/STO-3G

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 B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-1849.774211
Energy at 298.15K-1849.773513
HF Energy-1849.696923
Nuclear repulsion energy104.747024
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 B2PLYP=FULL/STO-3G
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 2140 2140 219.46      
2 Σ 408 408 81.15      
3 Π 207 207 6.49      
3 Π 207 207 6.49      

Unscaled Zero Point Vibrational Energy (zpe) 1481.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1481.5 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 B2PLYP=FULL/STO-3G
B
0.13115

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.767
C2 0.000 0.000 -1.119
N3 0.000 0.000 -2.329

Atom - Atom Distances (Å)
  Zn1 C2 N3
Zn11.88653.0965
C21.88651.2101
N33.09651.2101

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