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

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G*
 hartrees
Energy at 0K-93.197820
Energy at 298.15K-93.197654
HF Energy-92.875821
Nuclear repulsion energy24.008395
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 MP2=FULL/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 3849 3645 227.08      
2 Σ 2031 1923 21.66      
3 Π 500 474 168.96      
3 Π 500 474 168.96      

Unscaled Zero Point Vibrational Energy (zpe) 3439.6 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 3257.7 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 MP2=FULL/6-311G*
B
1.49152

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 0.434
H3 0.000 0.000 1.433

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17972.1780
N21.17970.9983
H32.17800.9983

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 MP2=FULL/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.004      
2 N -0.392      
3 H 0.387      


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 3.381 3.381
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.942 0.000 0.000
y 0.000 -11.942 0.000
z 0.000 0.000 -10.244
Traceless
 xyz
x -0.849 0.000 0.000
y 0.000 -0.849 0.000
z 0.000 0.000 1.698
Polar
3z2-r23.396
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