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

using model chemistry: MP2/cc-pVQZ

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 MP2/cc-pVQZ
 hartrees
Energy at 0K-76.443662
Energy at 298.15K-76.442581
HF Energy-76.180616
Nuclear repulsion energy20.701250
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 MP2/cc-pVQZ
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 3565 3381 58.95      
2 Σ 2539 2408 10.61      
3 Π 825 782 13.45      
3 Π 825 782 13.45      

Unscaled Zero Point Vibrational Energy (zpe) 3876.7 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 3676.6 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 MP2/cc-pVQZ
B
1.55641

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.459
C2 0.000 0.000 0.712
H3 0.000 0.000 -1.518

Atom - Atom Distances (Å)
  C1 C2 H3
C11.17011.0598
C21.17012.2299
H31.05982.2299

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