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

using model chemistry: M06-2X/aug-cc-pVTZ

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 M06-2X/aug-cc-pVTZ
 hartrees
Energy at 0K-93.403422
Energy at 298.15K-93.403294
HF Energy-93.403422
Nuclear repulsion energy24.315875
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 M06-2X/aug-cc-pVTZ
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 3820 3651 293.86      
2 Σ 2136 2042 79.41      
3 Π 522 499 131.42      
3 Π 522 499 131.42      

Unscaled Zero Point Vibrational Energy (zpe) 3500.0 cm-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 3345.0 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 M06-2X/aug-cc-pVTZ
B
1.53219

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.734
N2 0.000 0.000 0.427
H3 0.000 0.000 1.420

Atom - Atom Distances (Å)
  C1 N2 H3
C11.16102.1547
N21.16100.9937
H32.15470.9937

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 M06-2X/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.372      
2 N 0.089      
3 H 0.283      


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 3.036 3.036
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.124 0.000 0.000
y 0.000 -12.124 0.000
z 0.000 0.000 -10.338
Traceless
 xyz
x -0.893 0.000 0.000
y 0.000 -0.893 0.000
z 0.000 0.000 1.786
Polar
3z2-r23.571
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 2.290 0.000 0.000
y 0.000 2.290 0.000
z 0.000 0.000 3.442


<r2> (average value of r2) Å2
<r2> 13.745
(<r2>)1/2 3.707