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

using model chemistry: wB97X-D/6-31+G**

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 wB97X-D/6-31+G**
 hartrees
Energy at 0K-93.371810
Energy at 298.15K-93.371638
HF Energy-93.371810
Nuclear repulsion energy24.107101
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 wB97X-D/6-31+G**
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 3864 3680 276.08      
2 Σ 2126 2025 78.83      
3 Π 496 472 167.71      
3 Π 496 472 167.71      

Unscaled Zero Point Vibrational Energy (zpe) 3490.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3324.2 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 wB97X-D/6-31+G**
B
1.50456

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.741
N2 0.000 0.000 0.431
H3 0.000 0.000 1.428

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17202.1692
N21.17200.9972
H32.16920.9972

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 wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.058      
2 N -0.286      
3 H 0.344      


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 3.029 3.029
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.113 0.000 0.000
y 0.000 -12.113 0.000
z 0.000 0.000 -10.333
Traceless
 xyz
x -0.890 0.000 0.000
y 0.000 -0.890 0.000
z 0.000 0.000 1.780
Polar
3z2-r23.560
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 1.824 0.000 0.000
y 0.000 1.824 0.000
z 0.000 0.000 3.432


<r2> (average value of r2) Å2
<r2> 13.848
(<r2>)1/2 3.721