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: CID/3-21G

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 CID/3-21G
 hartrees
Energy at 0K-75.871854
Energy at 298.15K-75.870725
HF Energy-75.730617
Nuclear repulsion energy20.348628
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 CID/3-21G
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 3522 3281 46.36      
2 Σ 2220 2068 3.80      
3 Π 757 706 34.48      
3 Π 757 706 34.48      

Unscaled Zero Point Vibrational Energy (zpe) 3628.6 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3380.4 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 CID/3-21G
B
1.50260

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

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 -1.533

Atom - Atom Distances (Å)
  C1 C2 H3
C11.19391.0633
C21.19392.2573
H31.06332.2573

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