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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G
 hartrees
Energy at 0K-93.009293
Energy at 298.15K-93.009149
HF Energy-92.811492
Nuclear repulsion energy23.606523
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/6-31G
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 3818 3627 203.30      
2 Σ 1931 1835 13.15      
3 Π 516 490 219.94      
3 Π 516 490 219.94      

Unscaled Zero Point Vibrational Energy (zpe) 3390.4 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 3221.2 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/6-31G
B
1.43967

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.759
N2 0.000 0.000 0.444
H3 0.000 0.000 1.447

Atom - Atom Distances (Å)
  C1 N2 H3
C11.20322.2057
N21.20321.0026
H32.20571.0026

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/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.093      
2 N -0.491      
3 H 0.398      


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 3.270 3.270
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.849 0.000 0.000
y 0.000 -11.849 0.000
z 0.000 0.000 -10.512
Traceless
 xyz
x -0.669 0.000 0.000
y 0.000 -0.669 0.000
z 0.000 0.000 1.338
Polar
3z2-r22.676
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