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All results from a given calculation for CHClCCl2 (Trichloroethylene)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-1455.408146
Energy at 298.15K-1455.409298
HF Energy-1454.718182
Nuclear repulsion energy317.754185
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 MP2=FULL/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' 3296 3106 13.15      
2 A' 1667 1570 9.40      
3 A' 1327 1250 8.84      
4 A' 993 935 99.16      
5 A' 890 838 94.10      
6 A' 656 618 11.43      
7 A' 401 378 0.04      
8 A' 289 272 0.40      
9 A' 179 168 0.84      
10 A" 815 768 30.33      
11 A" 478 450 2.94      
12 A" 212 199 0.63      

Unscaled Zero Point Vibrational Energy (zpe) 5600.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5276.8 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 MP2=FULL/6-31G*
ABC
0.12977 0.05078 0.03650

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.032 -0.412 0.000
C2 0.000 0.443 0.000
H3 -2.051 -0.045 0.000
Cl4 -0.866 -2.115 0.000
Cl5 -0.293 2.141 0.000
Cl6 1.644 -0.034 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 Cl6
C11.34041.08251.71152.65812.7024
C21.34042.10822.70111.72301.7116
H31.08252.10822.38502.80573.6945
Cl41.71152.70112.38504.29493.2603
Cl52.65811.72302.80574.29492.9123
Cl62.70241.71163.69453.26032.9123

picture of Trichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 119.861 C1 C2 Cl6 124.164
C2 C1 H3 120.567 C2 C1 Cl4 124.066
H3 C1 Cl4 115.367 Cl5 C2 Cl6 115.975
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability