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

using model chemistry: HF/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 HF/3-21G*
 hartrees
Energy at 0K-92.339713
Energy at 298.15K-92.339801
Nuclear repulsion energy24.414458
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/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 4015 3624 345.36      
2 Σ 2258 2038 48.34      
3 Π 718 648 255.20      
3 Π 718 648 255.20      

Unscaled Zero Point Vibrational Energy (zpe) 3854.8 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 3479.4 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 HF/3-21G*
B
1.54268

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.733
N2 0.000 0.000 0.427
H3 0.000 0.000 1.410

Atom - Atom Distances (Å)
  C1 N2 H3
C11.15972.1429
N21.15970.9832
H32.14290.9832

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/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.366      
2 N -0.793      
3 H 0.427      


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 2.811 2.811
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.620 0.000 0.000
y 0.000 -11.620 0.000
z 0.000 0.000 -10.236
Traceless
 xyz
x -0.692 0.000 0.000
y 0.000 -0.692 0.000
z 0.000 0.000 1.384
Polar
3z2-r22.769
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