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All results from a given calculation for CHClCCl2 (Trichloroethylene)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-1455.435826
Energy at 298.15K-1455.436908
HF Energy-1454.717696
Nuclear repulsion energy 
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 CCSD(T)/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3248 3125        
2 A' 1657 1594        
3 A' 1314 1264        
4 A' 974 937        
5 A' 868 835        
6 A' 641 616        
7 A' 392 377        
8 A' 283 272        
9 A' 176 169        
10 A" 800 770        
11 A" 460 442        
12 A" 205 197        

Unscaled Zero Point Vibrational Energy (zpe) 5507.7 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 5298.9 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 CCSD(T)/6-31G*
ABC
0.12808 0.05016 0.03604

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.038 -0.409 0.000
C2 0.000 0.444 0.000
H3 -2.060 -0.041 0.000
Cl4 -0.880 -2.125 0.000
Cl5 -0.287 2.155 0.000
Cl6 1.655 -0.040 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 Cl6
C11.34421.08611.72372.67232.7183
C21.34422.11662.71621.73501.7240
H31.08612.11662.39582.82253.7149
Cl41.72372.71622.39584.32173.2821
Cl52.67231.73502.82254.32172.9310
Cl62.71831.72403.71493.28212.9310

picture of Trichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 119.884 C1 C2 Cl6 124.272
C2 C1 H3 120.759 C2 C1 Cl4 124.130
H3 C1 Cl4 115.111 Cl5 C2 Cl6 115.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability