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

using model chemistry: CCSD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-93.239507
Energy at 298.15K-93.239303
HF Energy-92.893538
Nuclear repulsion energy24.212102
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/aug-cc-pVTZ
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 3849 3679 262.65      
2 Σ 2103 2010 63.40      
3 Π 473 452 131.29      
3 Π 473 452 131.29      

Unscaled Zero Point Vibrational Energy (zpe) 3448.9 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 3296.4 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/aug-cc-pVTZ
B
1.51785

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.738
N2 0.000 0.000 0.430
H3 0.000 0.000 1.422

Atom - Atom Distances (Å)
  C1 N2 H3
C11.16832.1605
N21.16830.9921
H32.16050.9921

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