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All results from a given calculation for CHClCCl2 (Trichloroethylene)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-1455.405358
Energy at 298.15K-1455.406517
HF Energy-1454.718520
Nuclear repulsion energy316.946600
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 MP3/6-31G*
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' 3306 3103 11.77      
2 A' 1718 1613 8.52      
3 A' 1336 1254 8.99      
4 A' 997 936 91.52      
5 A' 886 832 89.98      
6 A' 656 615 11.83      
7 A' 401 376 0.03      
8 A' 288 270 0.43      
9 A' 179 168 0.96      
10 A" 832 781 28.97      
11 A" 480 451 3.07      
12 A" 212 199 0.87      

Unscaled Zero Point Vibrational Energy (zpe) 5645.5 cm-1
Scaled (by 0.9386) 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 MP3/6-31G*
ABC
0.12899 0.05052 0.03630

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.033 -0.403 0.000
C2 0.000 0.441 0.000
H3 -2.050 -0.034 0.000
Cl4 -0.882 -2.116 0.000
Cl5 -0.282 2.148 0.000
Cl6 1.649 -0.043 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 Cl6
C11.33441.08161.71942.65952.7065
C21.33442.10422.70511.72981.7187
H31.08162.10422.38702.80843.6990
Cl41.71942.70512.38704.30603.2724
Cl52.65951.72982.80844.30602.9199
Cl62.70651.71873.69903.27242.9199

picture of Trichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 119.891 C1 C2 Cl6 124.395
C2 C1 H3 120.777 C2 C1 Cl4 124.230
H3 C1 Cl4 114.993 Cl5 C2 Cl6 115.713
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability