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

using model chemistry: MP2=FULL/cc-pVTZ

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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-76.449288
Energy at 298.15K-76.448205
HF Energy-76.175630
Nuclear repulsion energy20.710521
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 MP2=FULL/cc-pVTZ
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 3594 3413 59.06      
2 Σ 2535 2406 10.17      
3 Π 821 779 13.85      
3 Π 821 779 13.85      

Unscaled Zero Point Vibrational Energy (zpe) 3885.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3688.8 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 MP2=FULL/cc-pVTZ
B
1.55741

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.459
C2 0.000 0.000 0.711
H3 0.000 0.000 -1.514

Atom - Atom Distances (Å)
  C1 C2 H3
C11.17071.0545
C21.17072.2252
H31.05452.2252

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