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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-93.175088
Energy at 298.15K-93.175173
HF Energy-92.878296
Nuclear repulsion energy23.746219
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/6-31+G**
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 3519 3316 67.18      
2 Σ 2193 2067 0.58      
3 Π 715 673 48.86      
3 Π 715 673 48.86      

Unscaled Zero Point Vibrational Energy (zpe) 3570.7 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3364.7 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/6-31+G**
B
1.46290

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

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 0.658

Atom - Atom Distances (Å)
  C1 H2 N3
C11.06601.1631
H21.06602.2292
N31.16312.2292

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