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

using model chemistry: M06-2X/6-31G*

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 M06-2X/6-31G*
 hartrees
Energy at 0K-93.359576
Energy at 298.15K-93.359447
HF Energy-93.359576
Nuclear repulsion energy24.129103
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 M06-2X/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 3865 3660 250.21      
2 Σ 2155 2041 56.23      
3 Π 528 500 159.56      
3 Π 528 500 159.56      

Unscaled Zero Point Vibrational Energy (zpe) 3538.1 cm-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 3350.6 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 M06-2X/6-31G*
B
1.50778

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G*

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 1.431

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17202.1721
N21.17201.0001
H32.17211.0001

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 M06-2X/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.074      
2 N -0.463      
3 H 0.389      


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 2.921 2.921
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.592 0.000 0.000
y 0.000 -11.592 0.000
z 0.000 0.000 -9.799
Traceless
 xyz
x -0.896 0.000 0.000
y 0.000 -0.896 0.000
z 0.000 0.000 1.792
Polar
3z2-r23.585
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 1.298 0.000 0.000
y 0.000 1.298 0.000
z 0.000 0.000 2.904


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