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

using model chemistry: QCISD(T)/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 QCISD(T)/6-311G*
 hartrees
Energy at 0K-76.417330
Energy at 298.15K-76.415610
HF Energy-76.166121
Nuclear repulsion energy19.961317
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)/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 3437 3309        
2 Σ 2017 1942        
3 Π 339 326        
3 Π 337 325        

Unscaled Zero Point Vibrational Energy (zpe) 3065.1 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 2951.1 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 QCISD(T)/6-311G*
B
1.44437

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.481
C2 0.000 0.000 0.740
H3 0.000 0.000 -1.551

Atom - Atom Distances (Å)
  C1 C2 H3
C11.22071.0697
C21.22072.2905
H31.06972.2905

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