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

using model chemistry: HF/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 HF/6-31G
 hartrees
Energy at 0K-92.814965
Energy at 298.15K-92.814999
Nuclear repulsion energy24.328556
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 HF/6-31G
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 4115 3716 345.79      
2 Σ 2234 2017 77.76      
3 Π 660 596 283.79      
3 Π 660 596 283.79      

Unscaled Zero Point Vibrational Energy (zpe) 3834.2 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 3461.9 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 HF/6-31G
B
1.53060

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.736
N2 0.000 0.000 0.429
H3 0.000 0.000 1.410

Atom - Atom Distances (Å)
  C1 N2 H3
C11.16552.1457
N21.16550.9802
H32.14570.9802

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 HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.237      
2 N -0.679      
3 H 0.442      


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 2.696 2.696
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.780 0.000 0.000
y 0.000 -11.780 0.000
z 0.000 0.000 -10.355
Traceless
 xyz
x -0.713 0.000 0.000
y 0.000 -0.713 0.000
z 0.000 0.000 1.426
Polar
3z2-r22.851
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