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

using model chemistry: HF/STO-3G

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 HF/STO-3G
 hartrees
Energy at 0K-75.196106
Energy at 298.15K-75.194603
HF Energy-75.196106
Nuclear repulsion energy19.964987
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 HF/STO-3G
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 3853 3146 101.85      
2 Σ 1806 1474 0.08      
3 Π 499 407 8.81      
3 Π 499 407 8.81      

Unscaled Zero Point Vibrational Energy (zpe) 3327.7 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 2717.1 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 HF/STO-3G
B
1.44483

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.481
C2 0.000 0.000 0.740
H3 0.000 0.000 -1.549

Atom - Atom Distances (Å)
  C1 C2 H3
C11.22101.0671
C21.22102.2881
H31.06712.2881

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
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.123      
2 C 0.016      
3 H 0.107      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.195 0.195
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.785 0.000 0.000
y 0.000 -10.785 0.000
z 0.000 0.000 -7.941
Traceless
 xyz
x -1.422 0.000 0.000
y 0.000 -1.422 0.000
z 0.000 0.000 2.843
Polar
3z2-r25.687
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.298 0.000 0.000
y 0.000 0.298 0.000
z 0.000 0.000 1.835


<r2> (average value of r2) Å2
<r2> 13.214
(<r2>)1/2 3.635