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

using model chemistry: LSDA/6-31G(2df,p)

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 LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-92.864423
Energy at 298.15K-92.864326
Nuclear repulsion energy24.074519
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 LSDA/6-31G(2df,p)
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 3767 3707 215.37      
2 Σ 2063 2030 47.29      
3 Π 548 539 119.94      
3 Π 548 539 119.94      

Unscaled Zero Point Vibrational Energy (zpe) 3462.8 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 3407.4 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 LSDA/6-31G(2df,p)
B
1.50156

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.743
N2 0.000 0.000 0.431
H3 0.000 0.000 1.437

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17382.1796
N21.17381.0058
H32.17961.0058

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 LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.217      
2 N -0.142      
3 H 0.360      


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 3.096 3.096
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.582 0.000 0.000
y 0.000 -11.582 0.000
z 0.000 0.000 -10.047
Traceless
 xyz
x -0.768 0.000 0.000
y 0.000 -0.768 0.000
z 0.000 0.000 1.536
Polar
3z2-r23.072
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 1.600 0.000 0.000
y 0.000 1.600 0.000
z 0.000 0.000 3.081


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