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

using model chemistry: CISD/6-311G*

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 CISD/6-311G*
 hartrees
Energy at 0K-76.383485
Energy at 298.15K-76.382269
HF Energy-76.166128
Nuclear repulsion energy20.299930
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 CISD/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 3521 3258 46.52      
2 Σ 2189 2026 4.96      
3 Π 660 611 21.67      
3 Π 660 611 21.67      

Unscaled Zero Point Vibrational Energy (zpe) 3514.9 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3252.3 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 CISD/6-311G*
B
1.49526

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.471
C2 0.000 0.000 0.727
H3 0.000 0.000 -1.535

Atom - Atom Distances (Å)
  C1 C2 H3
C11.19721.0642
C21.19722.2614
H31.06422.2614

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