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

using model chemistry: QCISD/6-31G

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 QCISD/6-31G
 hartrees
Energy at 0K-76.296981
Energy at 298.15K-76.295481
HF Energy-76.128656
Nuclear repulsion energy19.742609
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/6-31G
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 3444 3319 36.30      
2 Σ 1992 1919 3.50      
3 Π 450 434 18.28      
3 Π 450 434 18.28      

Unscaled Zero Point Vibrational Energy (zpe) 3168.0 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 3052.7 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/6-31G
B
1.41209

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.488
C2 0.000 0.000 0.748
H3 0.000 0.000 -1.561

Atom - Atom Distances (Å)
  C1 C2 H3
C11.23651.0724
C21.23652.3089
H31.07242.3089

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