return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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-1455.416154
Energy at 298.15K-1455.417320
HF Energy-1454.720077
Nuclear repulsion energy317.847634
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' 3325 3107 12.30      
2 A' 1670 1560 9.69      
3 A' 1326 1239 9.58      
4 A' 993 928 100.12      
5 A' 891 832 93.26      
6 A' 656 613 11.19      
7 A' 401 375 0.04      
8 A' 289 270 0.39      
9 A' 179 167 0.84      
10 A" 817 764 27.67      
11 A" 478 447 2.70      
12 A" 211 197 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 5617.4 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5248.9 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 MP2=FULL/6-31G**
ABC
0.12979 0.05080 0.03651

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 -1.031 -0.412 0.000
C2 0.000 0.443 0.000
H3 -2.044 -0.045 0.000
Cl4 -0.866 -2.115 0.000
Cl5 -0.294 2.141 0.000
Cl6 1.644 -0.034 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 Cl6
C11.33991.07741.71042.65762.7010
C21.33992.10132.70091.72261.7115
H31.07742.10132.38162.80003.6872
Cl41.71042.70092.38164.29403.2597
Cl52.65761.72262.80004.29402.9127
Cl62.70101.71153.68723.25972.9127

picture of Trichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 119.883 C1 C2 Cl6 124.093
C2 C1 H3 120.357 C2 C1 Cl4 124.160
H3 C1 Cl4 115.482 Cl5 C2 Cl6 116.024
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability