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

using model chemistry: B3LYP/LANL2DZ

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 B3LYP/LANL2DZ
 hartrees
Energy at 0K-93.383266
Energy at 298.15K-93.383339
Nuclear repulsion energy23.745240
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 B3LYP/LANL2DZ
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 3848 3698 226.64      
2 Σ 2027 1948 64.08      
3 Π 703 676 188.63      
3 Π 703 676 188.53      

Unscaled Zero Point Vibrational Energy (zpe) 3640.4 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 3499.2 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 B3LYP/LANL2DZ
B
1.45759

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.754
N2 0.000 0.000 0.441
H3 0.000 0.000 1.442

Atom - Atom Distances (Å)
  C1 N2 H3
C11.19482.1965
N21.19481.0016
H32.19651.0016

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 B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.084      
2 N -0.281      
3 H 0.365      


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 3.074 3.074
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.766 0.000 0.000
y 0.000 -11.766 0.000
z 0.000 0.000 -10.659
Traceless
 xyz
x -0.553 0.000 0.000
y 0.000 -0.553 0.000
z 0.000 0.000 1.107
Polar
3z2-r22.214
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