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

using model chemistry: CCSD/cc-pVQZ

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 CCSD/cc-pVQZ
 hartrees
Energy at 0K-93.281949
Energy at 298.15K-93.282066
HF Energy-92.914956
Nuclear repulsion energy23.997142
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 CCSD/cc-pVQZ
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 3464 3292 66.88      
2 Σ 2188 2080 0.62      
3 Π 749 712 34.99      
3 Π 749 712 34.99      

Unscaled Zero Point Vibrational Energy (zpe) 3575.0 cm-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 3398.1 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 CCSD/cc-pVQZ
B
1.49414

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

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 -1.563
N3 0.000 0.000 0.651

Atom - Atom Distances (Å)
  C1 H2 N3
C11.06491.1491
H21.06492.2139
N31.14912.2139

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