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

using model chemistry: MP2/3-21G

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 MP2/3-21G
 hartrees
Energy at 0K-75.862832
Energy at 298.15K-75.861739
HF Energy-75.729925
Nuclear repulsion energy20.450717
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 MP2/3-21G
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 3559 3397 55.06      
2 Σ 2334 2228 4.87      
3 Π 808 772 32.61      
3 Π 808 772 32.61      

Unscaled Zero Point Vibrational Energy (zpe) 3755.1 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 3584.3 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 MP2/3-21G
B
1.51801

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

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 -1.528

Atom - Atom Distances (Å)
  C1 C2 H3
C11.18721.0612
C21.18722.2484
H31.06122.2484

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