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

using model chemistry: HSEh1PBE/cc-pVTZ

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 HSEh1PBE/cc-pVTZ
 hartrees
Energy at 0K-93.329012
Energy at 298.15K-93.328838
HF Energy-93.329012
Nuclear repulsion energy24.290582
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 HSEh1PBE/cc-pVTZ
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 3839 3690 255.11      
2 Σ 2126 2043 63.04      
3 Π 491 472 136.61      
3 Π 491 472 136.61      

Unscaled Zero Point Vibrational Energy (zpe) 3473.8 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3338.7 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 HSEh1PBE/cc-pVTZ
B
1.52843

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.736
N2 0.000 0.000 0.428
H3 0.000 0.000 1.423

Atom - Atom Distances (Å)
  C1 N2 H3
C11.16362.1594
N21.16360.9957
H32.15940.9957

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 HSEh1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.183      
2 N -0.051      
3 H 0.235      


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 3.082 3.082
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.868 0.000 0.000
y 0.000 -11.868 0.000
z 0.000 0.000 -10.283
Traceless
 xyz
x -0.793 0.000 0.000
y 0.000 -0.793 0.000
z 0.000 0.000 1.585
Polar
3z2-r23.170
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 1.833 0.000 0.000
y 0.000 1.833 0.000
z 0.000 0.000 3.203


<r2> (average value of r2) Å2
<r2> 13.639
(<r2>)1/2 3.693