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All results from a given calculation for HNC (hydrogen isocyanide)

using model chemistry: HF/CEP-121G

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 HF/CEP-121G
 hartrees
Energy at 0K-15.668910
Energy at 298.15K-15.668983
Nuclear repulsion energy12.697864
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/CEP-121G
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 4063 3708 337.51      
2 Σ 2179 1989 106.14      
3 Π 694 633 253.99      
3 Π 694 633 253.99      

Unscaled Zero Point Vibrational Energy (zpe) 3815.0 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 3481.2 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 HF/CEP-121G
B
1.51356

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.802
N2 0.000 0.000 0.370
H3 0.000 0.000 1.355

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17232.1566
N21.17230.9843
H32.15660.9843

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
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.132      
2 N -0.285      
3 H 0.418      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.897 2.897
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.000 0.000 0.000
y 0.000 -12.000 0.000
z 0.000 0.000 -11.079
Traceless
 xyz
x -0.460 0.000 0.000
y 0.000 -0.460 0.000
z 0.000 0.000 0.921
Polar
3z2-r21.842
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000