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

using model chemistry: MP2/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 MP2/cc-pVDZ
 hartrees
Energy at 0K-76.352674
Energy at 298.15K-76.351582
HF Energy-76.155956
Nuclear repulsion energy20.357126
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/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 3566 3397 61.76      
2 Σ 2443 2327 10.00      
3 Π 807 769 12.16      
3 Π 807 769 12.16      

Unscaled Zero Point Vibrational Energy (zpe) 3811.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 3630.5 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 MP2/cc-pVDZ
B
1.50485

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.467
C2 0.000 0.000 0.724
H3 0.000 0.000 -1.541

Atom - Atom Distances (Å)
  C1 C2 H3
C11.19061.0744
C21.19062.2651
H31.07442.2651

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