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

using model chemistry: CCSD(T)=FULL/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(T)=FULL/6-31G*
 hartrees
Energy at 0K-93.186170
Energy at 298.15K-93.186251
HF Energy-92.871375
Nuclear repulsion energy23.606456
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)=FULL/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 3466 3365        
2 Σ 2130 2068        
3 Π 714 693        
3 Π 714 693        

Unscaled Zero Point Vibrational Energy (zpe) 3511.8 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 3408.9 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)=FULL/6-31G*
B
1.44645

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.508
H2 0.000 0.000 -1.581
N3 0.000 0.000 0.661

Atom - Atom Distances (Å)
  C1 H2 N3
C11.07311.1696
H21.07312.2428
N31.16962.2428

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