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

using model chemistry: MP4/6-311G**

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 MP4/6-311G**
 hartrees
Energy at 0K-93.223883
Energy at 298.15K-93.223991
HF Energy-92.894788
Nuclear repulsion energy23.595816
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 MP4/6-311G**
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 3456 3351        
2 Σ 2011 1950        
3 Π 739 716        
3 Π 738 716        

Unscaled Zero Point Vibrational Energy (zpe) 3472.1 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 3366.9 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 MP4/6-311G**
B
1.44361

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.509
H2 0.000 0.000 -1.580
N3 0.000 0.000 0.662

Atom - Atom Distances (Å)
  C1 H2 N3
C11.07031.1715
H21.07032.2419
N31.17152.2419

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