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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-93.301080
Energy at 298.15K-93.300911
HF Energy-93.301080
Nuclear repulsion energy24.110065
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/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 3857 3682 266.03      
2 Σ 2127 2030 74.82      
3 Π 498 476 165.22      
3 Π 498 476 165.22      

Unscaled Zero Point Vibrational Energy (zpe) 3489.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3332.1 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/6-31+G**
B
1.50499

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.742
N2 0.000 0.000 0.432
H3 0.000 0.000 1.430

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17352.1721
N21.17350.9985
H32.17210.9985

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/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.069      
2 N -0.264      
3 H 0.333      


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 3.038 3.038
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.133 0.000 0.000
y 0.000 -12.133 0.000
z 0.000 0.000 -10.384
Traceless
 xyz
x -0.874 0.000 0.000
y 0.000 -0.874 0.000
z 0.000 0.000 1.748
Polar
3z2-r23.496
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 1.823 0.000 0.000
y 0.000 1.823 0.000
z 0.000 0.000 3.440


<r2> (average value of r2) Å2
<r2> 13.866
(<r2>)1/2 3.724