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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-93.116222
Energy at 298.15K-93.116086
HF Energy-92.854447
Nuclear repulsion energy24.142942
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 CID/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 3927 3627 254.09      
2 Σ 2188 2021 47.76      
3 Π 524 484 174.14      
3 Π 524 484 174.14      

Unscaled Zero Point Vibrational Energy (zpe) 3580.8 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3307.6 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 CID/6-31G*
B
1.50915

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.741
N2 0.000 0.000 0.431
H3 0.000 0.000 1.428

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17192.1694
N21.17190.9975
H32.16940.9975

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