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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-93.119206
Energy at 298.15K-93.119050
HF Energy-92.854232
Nuclear repulsion energy24.101428
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 3916 3626 245.58      
2 Σ 2166 2005 48.65      
3 Π 509 472 174.53      
3 Π 509 472 174.53      

Unscaled Zero Point Vibrational Energy (zpe) 3550.1 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3286.7 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 CISD/6-31G*
B
1.50374

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 -0.742
N2 0.000 0.000 0.432
H3 0.000 0.000 1.430

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17422.1722
N21.17420.9979
H32.17220.9979

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