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All results from a given calculation for C2H (Ethynyl radical)

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-76.468488
Energy at 298.15K-76.466805
HF Energy-76.177332
Nuclear repulsion energy20.063289
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 QCISD(T)/cc-pVTZ
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 3455 3277        
2 Σ 2032 1928        
3 Π 352 334        
3 Π 352 334        

Unscaled Zero Point Vibrational Energy (zpe) 3096.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2936.9 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 QCISD(T)/cc-pVTZ
B
1.45956

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.479
C2 0.000 0.000 0.736
H3 0.000 0.000 -1.543

Atom - Atom Distances (Å)
  C1 C2 H3
C11.21431.0643
C21.21432.2786
H31.06432.2786

picture of Ethynyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C2 C1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability