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

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*
 hartrees
Energy at 0K-93.380148
Energy at 298.15K-93.379933
Nuclear repulsion energy24.187427
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 B3PW91/6-311G*
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 3832 3689 211.48      
2 Σ 2109 2030 62.76      
3 Π 469 451 172.20      
3 Π 468 451 171.94      

Unscaled Zero Point Vibrational Energy (zpe) 3438.7 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 3310.4 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 B3PW91/6-311G*
B
1.51513

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.739
N2 0.000 0.000 0.430
H3 0.000 0.000 1.428

Atom - Atom Distances (Å)
  C1 N2 H3
C11.16912.1671
N21.16910.9979
H32.16710.9979

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 B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.040      
2 N -0.419      
3 H 0.379      


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 3.114 3.114
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.814 0.000 0.000
y 0.000 -11.814 0.000
z 0.000 0.000 -10.062
Traceless
 xyz
x -0.876 0.000 0.000
y 0.000 -0.876 0.000
z 0.000 0.000 1.752
Polar
3z2-r23.504
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