return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HNC (hydrogen isocyanide)

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-93.168898
Energy at 298.15K-93.168727
HF Energy-92.876839
Nuclear repulsion energy24.155852
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 CCD/6-311G*
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 3873 3699 232.72      
2 Σ 2127 2031 45.48      
3 Π 497 474 172.17      
3 Π 497 474 172.17      

Unscaled Zero Point Vibrational Energy (zpe) 3496.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3339.2 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 CCD/6-311G*
B
1.51075

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.740
N2 0.000 0.000 0.431
H3 0.000 0.000 1.428

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17132.1681
N21.17130.9969
H32.16810.9969

picture of hydrogen isocyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability