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

using model chemistry: MP3/6-31+G**

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 MP3/6-31+G**
 hartrees
Energy at 0K-76.366299
Energy at 298.15K-76.365186
HF Energy-76.150479
Nuclear repulsion energy20.499756
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 MP3/6-31+G**
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 3602 3352 50.37      
2 Σ 2408 2241 6.93      
3 Π 780 726 15.45      
3 Π 780 726 15.45      

Unscaled Zero Point Vibrational Energy (zpe) 3784.8 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3521.8 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 MP3/6-31+G**
B
1.52552

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.461
C2 0.000 0.000 0.715
H3 0.000 0.000 -1.522

Atom - Atom Distances (Å)
  C1 C2 H3
C11.17551.0616
C21.17552.2371
H31.06162.2371

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