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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-93.138378
Energy at 298.15K-93.138195
HF Energy-92.853483
Nuclear repulsion energy23.982381
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 CCSD/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 3854 3639 217.99      
2 Σ 2117 1999 41.52      
3 Π 492 464 169.56      
3 Π 492 464 169.56      

Unscaled Zero Point Vibrational Energy (zpe) 3477.1 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3283.4 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 CCSD/6-31G*
B
1.48877

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.745
N2 0.000 0.000 0.433
H3 0.000 0.000 1.435

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17832.1794
N21.17831.0012
H32.17941.0012

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