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

using model chemistry: CID/6-31G*

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 CID/6-31G*
 hartrees
Energy at 0K-76.350151
Energy at 298.15K-76.349022
HF Energy-76.148755
Nuclear repulsion energy20.446855
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 CID/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 3581 3308 46.00      
2 Σ 2336 2158 6.19      
3 Π 764 705 19.35      
3 Π 764 705 19.35      

Unscaled Zero Point Vibrational Energy (zpe) 3721.9 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3437.9 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 CID/6-31G*
B
1.51774

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.466
C2 0.000 0.000 0.721
H3 0.000 0.000 -1.531

Atom - Atom Distances (Å)
  C1 C2 H3
C11.18661.0648
C21.18662.2514
H31.06482.2514

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability