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

using model chemistry: B1B95/6-31G

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 B1B95/6-31G
 hartrees
Energy at 0K-93.331672
Energy at 298.15K-93.331652
Nuclear repulsion energy23.943890
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 B1B95/6-31G
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 3867 3688 210.55      
2 Σ 2068 1972 52.66      
3 Π 610 582 221.73      
3 Π 610 582 221.73      

Unscaled Zero Point Vibrational Energy (zpe) 3578.1 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 3412.4 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 B1B95/6-31G
B
1.48264

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.748
N2 0.000 0.000 0.436
H3 0.000 0.000 1.433

Atom - Atom Distances (Å)
  C1 N2 H3
C11.18412.1804
N21.18410.9963
H32.18040.9963

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 B1B95/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.109      
2 N -0.490      
3 H 0.381      


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 2.898 2.898
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.585 0.000 0.000
y 0.000 -11.585 0.000
z 0.000 0.000 -10.146
Traceless
 xyz
x -0.720 0.000 0.000
y 0.000 -0.720 0.000
z 0.000 0.000 1.439
Polar
3z2-r22.879
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 1.227 0.000 0.000
y 0.000 1.227 0.000
z 0.000 0.000 2.964


<r2> (average value of r2) Å2
<r2> 13.676
(<r2>)1/2 3.698