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

using model chemistry: B97D3/TZVP

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 B97D3/TZVP
 hartrees
Energy at 0K-93.374888
Energy at 298.15K-93.374675
HF Energy-93.374888
Nuclear repulsion energy24.079018
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 B97D3/TZVP
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 3747 3693 212.65      
2 Σ 2039 2009 67.06      
3 Π 469 462 157.85      
3 Π 469 462 157.85      

Unscaled Zero Point Vibrational Energy (zpe) 3361.5 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 3313.0 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 B97D3/TZVP
B
1.50137

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

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 0.432
H3 0.000 0.000 1.433

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17472.1760
N21.17471.0013
H32.17601.0013

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 B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.129      
2 N -0.116      
3 H 0.246      


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 3.066 3.066
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.987 0.000 0.000
y 0.000 -11.987 0.000
z 0.000 0.000 -10.435
Traceless
 xyz
x -0.776 0.000 0.000
y 0.000 -0.776 0.000
z 0.000 0.000 1.552
Polar
3z2-r23.104
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 1.764 0.000 0.000
y 0.000 1.764 0.000
z 0.000 0.000 3.447


<r2> (average value of r2) Å2
<r2> 13.834
(<r2>)1/2 3.719