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

using model chemistry: CCSD(T)=FULL/TZVP

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(T)=FULL/TZVP
 hartrees
Energy at 0K-76.465562
Energy at 298.15K-76.463939
HF Energy-76.176637
Nuclear repulsion energy20.093721
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(T)=FULL/TZVP
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 3479 3326        
2 Σ 2061 1970        
3 Π 382 365        
3 Π 382 365        

Unscaled Zero Point Vibrational Energy (zpe) 3151.2 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 3012.5 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(T)=FULL/TZVP
B
1.46418

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.478
C2 0.000 0.000 0.735
H3 0.000 0.000 -1.542

Atom - Atom Distances (Å)
  C1 C2 H3
C11.21211.0644
C21.21212.2765
H31.06442.2765

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