return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3=FULL/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-1870.982949
Energy at 298.15K-1870.982164
HF Energy-1870.153291
Nuclear repulsion energy109.092862
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/aug-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 2191 2191 307.11      
2 Σ 480 480 88.07      
3 Π 126 126 0.52      
3 Π 126 126 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 1461.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1461.2 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/aug-cc-pVDZ
B
0.14332

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.733
N2 0.000 0.000 -1.143
C3 0.000 0.000 -2.329

Atom - Atom Distances (Å)
  Zn1 N2 C3
Zn11.87613.0616
N21.87611.1856
C33.06161.1856

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