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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-93.375462
Energy at 298.15K-93.375206
Nuclear repulsion energy23.825238
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 3707 3678 155.82      
2 Σ 2026 2011 49.73      
3 Π 446 443 138.74      
3 Π 446 443 138.68      

Unscaled Zero Point Vibrational Energy (zpe) 3312.4 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 3286.9 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
1.46902

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 -0.751
N2 0.000 0.000 0.437
H3 0.000 0.000 1.444

Atom - Atom Distances (Å)
  C1 N2 H3
C11.18852.1954
N21.18851.0069
H32.19541.0069

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 0.025      
2 N -0.302      
3 H 0.277      


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 2.902 2.902
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.512 0.000 0.000
y 0.000 -11.512 0.000
z 0.000 0.000 -10.033
Traceless
 xyz
x -0.739 0.000 0.000
y 0.000 -0.739 0.000
z 0.000 0.000 1.479
Polar
3z2-r22.958
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> 13.693
(<r2>)1/2 3.700