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: G2

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 G2
 hartrees
Energy at 0K-93.262092
Energy at 298.15K-93.258318
Nuclear repulsion energy24.499223
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 HF/6-31G*
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 4092 3855 338.36      
2 Σ 2309 2176 81.53      
3 Π 544 512 194.71      
3 Π 544 512 194.71      

Unscaled Zero Point Vibrational Energy (zpe) 3744.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3527.6 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 MP2=FULL/6-31G*
B
1.47696

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.748
N2 0.000 0.000 0.436
H3 0.000 0.000 1.437

Atom - Atom Distances (Å)
  C1 N2 H3
C11.18442.1854
N21.18441.0011
H32.18541.0011

picture of hydrogen isocyanide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability