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All results from a given calculation for HCN (Hydrogen cyanide)

using model chemistry: CCSD(T)/cc-pCVTZ

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(T)/cc-pCVTZ
 hartrees
Energy at 0K-93.279131
Energy at 298.15K-93.279229
HF Energy-92.908039
Nuclear repulsion energy23.823175
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(T)/cc-pCVTZ
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 3434 3317        
2 Σ 2116 2044        
3 Π 721 697        
3 Π 721 697        

Unscaled Zero Point Vibrational Energy (zpe) 3496.3 cm-1
Scaled (by 0.966) Zero Point Vibrational Energy (zpe) 3377.4 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(T)/cc-pCVTZ
B
1.47175

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.503
H2 0.000 0.000 -1.571
N3 0.000 0.000 0.656

Atom - Atom Distances (Å)
  C1 H2 N3
C11.06781.1588
H21.06782.2266
N31.15882.2266

picture of Hydrogen cyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability