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

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-76.406017
Energy at 298.15K-76.404450
HF Energy-76.166254
Nuclear repulsion energy20.025969
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/6-311G*
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 3458 3310 45.45      
2 Σ 2042 1955 4.81      
3 Π 412 395 7.49      
3 Π 412 395 7.49      

Unscaled Zero Point Vibrational Energy (zpe) 3162.0 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 3027.3 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/6-311G*
B
1.45413

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.479
C2 0.000 0.000 0.737
H3 0.000 0.000 -1.547

Atom - Atom Distances (Å)
  C1 C2 H3
C11.21621.0681
C21.21622.2844
H31.06812.2844

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