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

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**
 hartrees
Energy at 0K-76.415418
Energy at 298.15K-76.414348
HF Energy-76.167684
Nuclear repulsion energy20.580948
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=FULL/6-311G**
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 3585 3400 59.29      
2 Σ 2476 2349 9.08      
3 Π 844 801 15.92      
3 Π 844 801 15.92      

Unscaled Zero Point Vibrational Energy (zpe) 3874.3 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3675.1 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=FULL/6-311G**
B
1.53810

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.462
C2 0.000 0.000 0.716
H3 0.000 0.000 -1.524

Atom - Atom Distances (Å)
  C1 C2 H3
C11.17771.0625
C21.17772.2403
H31.06252.2403

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