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

using model chemistry: LSDA/3-21G

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/3-21G
 hartrees
Energy at 0K-92.346793
Energy at 298.15K-92.346773
Nuclear repulsion energy23.894426
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/3-21G
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 3642 3583 186.69      
2 Σ 2040 2007 25.04      
3 Π 609 599 190.78      
3 Π 609 599 190.78      

Unscaled Zero Point Vibrational Energy (zpe) 3450.0 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 3393.4 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/3-21G
B
1.47893

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.748
N2 0.000 0.000 0.435
H3 0.000 0.000 1.447

Atom - Atom Distances (Å)
  C1 N2 H3
C11.18302.1949
N21.18301.0119
H32.19491.0119

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/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.190      
2 N -0.564      
3 H 0.374      


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 3.141 3.141
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.533 0.000 0.000
y 0.000 -11.533 0.000
z 0.000 0.000 -10.005
Traceless
 xyz
x -0.764 0.000 0.000
y 0.000 -0.764 0.000
z 0.000 0.000 1.529
Polar
3z2-r23.057
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 1.125 0.000 0.000
y 0.000 1.125 0.000
z 0.000 0.000 2.792


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