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All results from a given calculation for CHClCCl2 (Trichloroethylene)

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-1455.295445
Energy at 298.15K-1455.296703
HF Energy-1454.718989
Nuclear repulsion energy318.150568
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 CISD/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' 3369 3119 12.51      
2 A' 1780 1647 8.54      
3 A' 1370 1268 10.34      
4 A' 1024 948 94.49      
5 A' 907 840 97.09      
6 A' 673 623 12.54      
7 A' 411 381 0.03      
8 A' 295 273 0.44      
9 A' 184 170 1.00      
10 A" 891 825 28.50      
11 A" 508 470 3.59      
12 A" 221 204 0.99      

Unscaled Zero Point Vibrational Energy (zpe) 5815.7 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5384.2 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 CISD/6-31G*
ABC
0.12993 0.05089 0.03657

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.027 -0.399 0.000
C2 0.000 0.437 0.000
H3 -2.037 -0.028 0.000
Cl4 -0.886 -2.107 0.000
Cl5 -0.276 2.139 0.000
Cl6 1.644 -0.044 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 Cl6
C11.32441.07651.71382.64742.6944
C21.32442.09002.69431.72441.7131
H31.07652.09002.37642.79343.6816
Cl41.71382.69432.37644.29033.2646
Cl52.64741.72442.79344.29032.9076
Cl62.69441.71313.68163.26462.9076

picture of Trichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 119.961 C1 C2 Cl6 124.516
C2 C1 H3 120.687 C2 C1 Cl4 124.452
H3 C1 Cl4 114.861 Cl5 C2 Cl6 115.523
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability