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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-76.367280
Energy at 298.15K-76.366184
HF Energy-76.154355
Nuclear repulsion energy20.516825
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/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 3606 3387 59.89      
2 Σ 2478 2327 7.28      
3 Π 806 757 16.62      
3 Π 806 757 16.62      

Unscaled Zero Point Vibrational Energy (zpe) 3848.2 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3614.2 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/6-31+G**
B
1.52815

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.464
C2 0.000 0.000 0.718
H3 0.000 0.000 -1.525

Atom - Atom Distances (Å)
  C1 C2 H3
C11.18251.0613
C21.18252.2438
H31.06132.2438

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