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

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-93.390662
Energy at 298.15K 
HF Energy-93.390662
Nuclear repulsion energy24.229735
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/6-311G**
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 3857 3689 269.23      
2 Σ 2130 2037 64.56      
3 Π 504 482 156.91      
3 Π 504 482 156.91      

Unscaled Zero Point Vibrational Energy (zpe) 3497.9 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3345.7 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/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.737
N2 0.000 0.000 0.429
H3 0.000 0.000 1.423

Atom - Atom Distances (Å)
  C1 N2 H3
C11.16612.1608
N21.16610.9947
H32.16080.9947

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/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.017      
2 N -0.281      
3 H 0.264      


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 3.070 3.070
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.782 0.000 0.000
y 0.000 -11.782 0.000
z 0.000 0.000 -10.135
Traceless
 xyz
x -0.823 0.000 0.000
y 0.000 -0.823 0.000
z 0.000 0.000 1.647
Polar
3z2-r23.294
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 1.553 0.000 0.000
y 0.000 1.553 0.000
z 0.000 0.000 3.056


<r2> (average value of r2) Å2
<r2> 13.605
(<r2>)1/2 3.688