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

using model chemistry: MP3=FULL/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-93.230303
Energy at 298.15K-93.230491
HF Energy-92.883795
Nuclear repulsion energy24.037748
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(2df,p)
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 69.07      
2 Σ 2262 2262 2.26      
3 Π 858 858 29.98      
3 Π 858 858 29.98      

Unscaled Zero Point Vibrational Energy (zpe) 3774.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3774.5 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(2df,p)
B
1.49918

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.498
H2 0.000 0.000 -1.560
N3 0.000 0.000 0.650

Atom - Atom Distances (Å)
  C1 H2 N3
C11.06171.1474
H21.06172.2091
N31.14742.2091

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