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

using model chemistry: CCD/6-31+G**

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 CCD/6-31+G**
 hartrees
Energy at 0K-76.375428
Energy at 298.15K-76.374294
HF Energy-76.154952
Nuclear repulsion energy20.426336
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 CCD/6-31+G**
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 3571 3365 51.68      
2 Σ 2368 2231 5.67      
3 Π 752 709 18.61      
3 Π 752 709 18.61      

Unscaled Zero Point Vibrational Energy (zpe) 3721.1 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3506.4 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 CCD/6-31+G**
B
1.51446

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.467
C2 0.000 0.000 0.722
H3 0.000 0.000 -1.530

Atom - Atom Distances (Å)
  C1 C2 H3
C11.18841.0632
C21.18842.2516
H31.06322.2516

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