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

using model chemistry: MP4=FULL/3-21G

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 MP4=FULL/3-21G
 hartrees
Energy at 0K-92.578516
Energy at 298.15K-92.578678
HF Energy-92.348857
Nuclear repulsion energy23.420427
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 MP4=FULL/3-21G
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 3447 3374        
2 Σ 1975 1934        
3 Π 815 798        
3 Π 815 798        

Unscaled Zero Point Vibrational Energy (zpe) 3526.7 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3452.0 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 MP4=FULL/3-21G
B
1.42195

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.515
H2 0.000 0.000 -1.584
N3 0.000 0.000 0.667

Atom - Atom Distances (Å)
  C1 H2 N3
C11.06891.1823
H21.06892.2512
N31.18232.2512

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