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

using model chemistry: BLYP/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 BLYP/6-31G
 hartrees
Energy at 0K-93.347401
Energy at 298.15K-93.347306
Nuclear repulsion energy23.671429
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 BLYP/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 3712 3684 139.05      
2 Σ 1971 1956 47.46      
3 Π 550 546 198.94      
3 Π 550 546 198.94      

Unscaled Zero Point Vibrational Energy (zpe) 3391.7 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 3365.9 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 BLYP/6-31G
B
1.44894

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.756
N2 0.000 0.000 0.441
H3 0.000 0.000 1.448

Atom - Atom Distances (Å)
  C1 N2 H3
C11.19802.2049
N21.19801.0069
H32.20491.0069

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 BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.074      
2 N -0.413      
3 H 0.339      


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 2.904 2.904
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.582 0.000 0.000
y 0.000 -11.582 0.000
z 0.000 0.000 -10.253
Traceless
 xyz
x -0.664 0.000 0.000
y 0.000 -0.664 0.000
z 0.000 0.000 1.329
Polar
3z2-r22.657
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