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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-93.169885
Energy at 298.15K-93.169990
HF Energy-92.874746
Nuclear repulsion energy23.760158
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 CCD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 3534 3313 59.00      
2 Σ 2202 2065 0.55      
3 Π 740 694 36.40      
3 Π 740 694 36.40      

Unscaled Zero Point Vibrational Energy (zpe) 3607.7 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 3382.6 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 CCD/6-31G**
B
1.46460

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.505
H2 0.000 0.000 -1.571
N3 0.000 0.000 0.657

Atom - Atom Distances (Å)
  C1 H2 N3
C11.06541.1626
H21.06542.2280
N31.16262.2280

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