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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-93.143473
Energy at 298.15K-93.143279
HF Energy-92.858204
Nuclear repulsion energy24.047726
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 CCD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 3920 3675 247.77      
2 Σ 2143 2009 41.78      
3 Π 483 453 159.87      
3 Π 483 453 159.87      

Unscaled Zero Point Vibrational Energy (zpe) 3514.0 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 3294.7 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 CCD/6-31G**
B
1.49622

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.744
N2 0.000 0.000 0.434
H3 0.000 0.000 1.429

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17802.1737
N21.17800.9957
H32.17370.9957

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