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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-11.552051
Energy at 298.15K-11.550967
HF Energy-11.373880
Nuclear repulsion energy9.841110
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/CEP-31G*
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 3547 3367 62.47      
2 Σ 2306 2190 7.28      
3 Π 831 789 16.31      
3 Π 831 789 16.31      

Unscaled Zero Point Vibrational Energy (zpe) 3757.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3567.4 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 MP2/CEP-31G*
B
1.44685

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.480
C2 0.000 0.000 0.739
H3 0.000 0.000 -1.554

Atom - Atom Distances (Å)
  C1 C2 H3
C11.21851.0747
C21.21852.2932
H31.07472.2932

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