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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-93.000430
Energy at 298.15K-93.000325
Nuclear repulsion energy23.846647
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 CISD/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 3875 3634 217.54      
2 Σ 2061 1933 44.82      
3 Π 543 509 239.46      
3 Π 543 509 239.46      

Unscaled Zero Point Vibrational Energy (zpe) 3510.8 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 3292.4 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 CISD/6-31G
B
1.47018

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 0.439
H3 0.000 0.000 1.437

Atom - Atom Distances (Å)
  C1 N2 H3
C11.18962.1876
N21.18960.9980
H32.18760.9980

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