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

using model chemistry: QCISD(TQ)/aug-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 QCISD(TQ)/aug-cc-pVDZ
 hartrees
Energy at 0K-76.411451
Energy at 298.15K 
HF Energy-76.158623
Nuclear repulsion energy19.703316
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 QCISD(TQ)/aug-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 3425 3425        
2 Σ 1971 1971        
3 Π 254i 254i        
3 Π 254i 254i        

Unscaled Zero Point Vibrational Energy (zpe) 2444.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2444.3 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 QCISD(TQ)/aug-cc-pVDZ
B
1.40684

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.488
C2 0.000 0.000 0.750
H3 0.000 0.000 -1.568

Atom - Atom Distances (Å)
  C1 C2 H3
C11.23781.0796
C21.23782.3173
H31.07962.3173

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