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

using model chemistry: MP3=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 MP3=FULL/6-31G**
 hartrees
Energy at 0K-93.174168
Energy at 298.15K-93.174289
HF Energy-92.875577
Nuclear repulsion energy23.871093
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 MP3=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 3571 3571 62.01      
2 Σ 2273 2273 1.82      
3 Π 759 759 37.69      
3 Π 759 759 37.69      

Unscaled Zero Point Vibrational Energy (zpe) 3681.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3681.2 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 MP3=FULL/6-31G**
B
1.47835

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

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 -1.565
N3 0.000 0.000 0.654

Atom - Atom Distances (Å)
  C1 H2 N3
C11.06231.1568
H21.06232.2191
N31.15682.2191

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