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

using model chemistry: HF/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 HF/6-311G*
 hartrees
Energy at 0K-92.878157
Energy at 298.15K-92.878037
Nuclear repulsion energy24.601761
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 HF/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 4091 3700 332.03      
2 Σ 2290 2071 91.03      
3 Π 530 480 198.26      
3 Π 530 480 198.26      

Unscaled Zero Point Vibrational Energy (zpe) 3720.8 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 3365.1 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 HF/6-311G*
B
1.56760

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.727
N2 0.000 0.000 0.422
H3 0.000 0.000 1.404

Atom - Atom Distances (Å)
  C1 N2 H3
C11.14932.1311
N21.14930.9818
H32.13110.9818

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 HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.133      
2 N -0.544      
3 H 0.411      


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 2.992 2.992
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.896 0.000 0.000
y 0.000 -11.896 0.000
z 0.000 0.000 -10.142
Traceless
 xyz
x -0.877 0.000 0.000
y 0.000 -0.877 0.000
z 0.000 0.000 1.754
Polar
3z2-r23.507
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


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