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

using model chemistry: MP2/6-31G

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 MP2/6-31G
 hartrees
Energy at 0K-76.255398
Energy at 298.15K-76.254304
HF Energy-76.126306
Nuclear repulsion energy20.331144
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 MP2/6-31G
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 3561 3408 55.00      
2 Σ 2255 2158 3.34      
3 Π 809 774 30.85      
3 Π 809 774 30.85      

Unscaled Zero Point Vibrational Energy (zpe) 3717.6 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 3557.0 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 MP2/6-31G
B
1.50012

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.469
C2 0.000 0.000 0.725
H3 0.000 0.000 -1.535

Atom - Atom Distances (Å)
  C1 C2 H3
C11.19471.0654
C21.19472.2600
H31.06542.2600

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