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

using model chemistry: MP2/cc-pCVTZ

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 MP2/cc-pCVTZ
 hartrees
Energy at 0K-93.257709
Energy at 298.15K-93.257809
HF Energy-92.906763
Nuclear repulsion energy23.712066
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 MP2/cc-pCVTZ
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 3466 3304 75.37      
2 Σ 2031 1936 0.44      
3 Π 724 690 35.76      
3 Π 724 690 35.76      

Unscaled Zero Point Vibrational Energy (zpe) 3472.8 cm-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 3310.3 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 MP2/cc-pCVTZ
B
1.45862

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.507
H2 0.000 0.000 -1.572
N3 0.000 0.000 0.659

Atom - Atom Distances (Å)
  C1 H2 N3
C11.06531.1654
H21.06532.2307
N31.16542.2307

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