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

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-92.532024
Energy at 298.15K-92.532013
HF Energy-92.338136
Nuclear repulsion energy23.929388
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/3-21G*
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 3759 3595 214.03      
2 Σ 2066 1976 16.52      
3 Π 619 592 204.43      
3 Π 619 592 204.43      

Unscaled Zero Point Vibrational Energy (zpe) 3531.1 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3377.5 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 CCD/3-21G*
B
1.48173

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.748
N2 0.000 0.000 0.436
H3 0.000 0.000 1.437

Atom - Atom Distances (Å)
  C1 N2 H3
C11.18362.1852
N21.18361.0017
H32.18521.0017

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