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

using model chemistry: B97D3/6-311G**

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 B97D3/6-311G**
 hartrees
Energy at 0K-93.365423
Energy at 298.15K-93.365175
HF Energy-93.365423
Nuclear repulsion energy24.022130
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 B97D3/6-311G**
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 3745 3691 194.25      
2 Σ 2028 1999 60.67      
3 Π 448 441 148.91      
3 Π 448 441 148.91      

Unscaled Zero Point Vibrational Energy (zpe) 3333.7 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 3286.0 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 B97D3/6-311G**
B
1.49400

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.745
N2 0.000 0.000 0.433
H3 0.000 0.000 1.435

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17792.1799
N21.17791.0020
H32.17991.0020

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 B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.005      
2 N -0.244      
3 H 0.239      


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 3.027 3.027
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.764 0.000 0.000
y 0.000 -11.764 0.000
z 0.000 0.000 -10.212
Traceless
 xyz
x -0.776 0.000 0.000
y 0.000 -0.776 0.000
z 0.000 0.000 1.553
Polar
3z2-r23.105
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 1.571 0.000 0.000
y 0.000 1.571 0.000
z 0.000 0.000 3.214


<r2> (average value of r2) Å2
<r2> 13.726
(<r2>)1/2 3.705