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

using model chemistry: CCSD/cc-pVDZ

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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-76.389893
Energy at 298.15K-76.388297
HF Energy-76.157194
Nuclear repulsion energy19.835132
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 CCSD/cc-pVDZ
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 3470 3287 52.69      
2 Σ 2048 1940 4.52      
3 Π 396 375 3.49      
3 Π 395 375 3.48      

Unscaled Zero Point Vibrational Energy (zpe) 3154.3 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 2988.0 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 CCSD/cc-pVDZ
B
1.42654

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.484
C2 0.000 0.000 0.744
H3 0.000 0.000 -1.562

Atom - Atom Distances (Å)
  C1 C2 H3
C11.22801.0783
C21.22802.3062
H31.07832.3062

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