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

using model chemistry: QCISD/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 QCISD/3-21G
 hartrees
Energy at 0K-75.900983
Energy at 298.15K-75.899565
HF Energy-75.731885
Nuclear repulsion energy19.892665
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/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 3437 3331 39.21      
2 Σ 2017 1955 3.92      
3 Π 499 484 22.65      
3 Π 499 484 22.65      

Unscaled Zero Point Vibrational Energy (zpe) 3226.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 3126.7 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/3-21G
B
1.43406

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.484
C2 0.000 0.000 0.742
H3 0.000 0.000 -1.552

Atom - Atom Distances (Å)
  C1 C2 H3
C11.22621.0680
C21.22622.2942
H31.06802.2942

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