return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-76.379866
Energy at 298.15K-76.378285
HF Energy-76.149988
Nuclear repulsion energy20.014490
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/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 3494 3299 0.00      
2 Σ 2081 1965 0.00      
3 Π 407 384 0.00      
3 Π 407 384 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3194.5 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3016.6 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/6-31G*
B
1.45231

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

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 0.738
H3 0.000 0.000 -1.549

Atom - Atom Distances (Å)
  C1 C2 H3
C11.21691.0692
C21.21692.2861
H31.06922.2861

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