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

using model chemistry: HF/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 HF/aug-cc-pVTZ
 hartrees
Energy at 0K-92.894889
Energy at 298.15K-92.894789
Nuclear repulsion energy24.665894
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/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 4043 3681 372.38      
2 Σ 2282 2078 103.80      
3 Π 542 493 154.08      
3 Π 542 493 154.08      

Unscaled Zero Point Vibrational Energy (zpe) 3704.4 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 3372.5 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/aug-cc-pVTZ
B
1.57635

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.725
N2 0.000 0.000 0.421
H3 0.000 0.000 1.403

Atom - Atom Distances (Å)
  C1 N2 H3
C11.14552.1278
N21.14550.9823
H32.12780.9823

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/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.373      
2 N 0.051      
3 H 0.322      


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 2.955 2.955
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.080 0.000 0.000
y 0.000 -12.080 0.000
z 0.000 0.000 -10.370
Traceless
 xyz
x -0.855 0.000 0.000
y 0.000 -0.855 0.000
z 0.000 0.000 1.710
Polar
3z2-r23.420
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 2.177 0.000 0.000
y 0.000 2.177 0.000
z 0.000 0.000 3.192


<r2> (average value of r2) Å2
<r2> 13.548
(<r2>)1/2 3.681