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All results from a given calculation for HCCCl (Chloroacetylene)

using model chemistry: B97D3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-536.923849
Energy at 298.15K-536.923236
HF Energy-536.923849
Nuclear repulsion energy74.201194
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 B97D3/6-311G**
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 3442 3393 85.99      
2 Σ 2149 2118 50.77      
3 Σ 741 731 13.25      
4 Π 575 567 46.63      
4 Π 575 567 46.63      
5 Π 293 289 1.91      
5 Π 293 289 1.91      

Unscaled Zero Point Vibrational Energy (zpe) 4033.8 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 3976.1 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 B97D3/6-311G**
B
0.18812

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.822
C2 0.000 0.000 -0.614
Cl3 0.000 0.000 1.030
H4 0.000 0.000 -2.888

Atom - Atom Distances (Å)
  C1 C2 Cl3 H4
C11.20852.85211.0653
C21.20851.64362.2738
Cl32.85211.64363.9174
H41.06532.27383.9174

picture of Chloroacetylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl3 180.000 C2 C1 H4 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.008      
2 C -0.082      
3 Cl -0.038      
4 H 0.111      


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 -0.373 0.373
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.827 0.000 0.000
y 0.000 -24.827 0.000
z 0.000 0.000 -17.807
Traceless
 xyz
x -3.510 0.000 0.000
y 0.000 -3.510 0.000
z 0.000 0.000 7.020
Polar
3z2-r214.039
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 2.093 0.000 0.000
y 0.000 2.093 0.000
z 0.000 0.000 7.954


<r2> (average value of r2) Å2
<r2> 62.598
(<r2>)1/2 7.912