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All results from a given calculation for CHClCCl2 (Trichloroethylene)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-1455.501107
Energy at 298.15K-1455.502253
HF Energy-1454.806680
Nuclear repulsion energy317.518201
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 MP2/6-311G**
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' 3272 3109 12.36      
2 A' 1638 1556 10.79      
3 A' 1303 1238 9.52      
4 A' 982 933 109.14      
5 A' 884 840 100.21      
6 A' 649 617 10.29      
7 A' 399 379 0.15      
8 A' 290 275 0.32      
9 A' 179 170 0.76      
10 A" 787 748 32.56      
11 A" 464 441 4.90      
12 A" 207 196 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 5526.3 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 5251.1 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 MP2/6-311G**
ABC
0.12935 0.05073 0.03644

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.029 -0.418 0.000
C2 0.000 0.444 0.000
H3 -2.048 -0.055 0.000
Cl4 -0.856 -2.121 0.000
Cl5 -0.307 2.140 0.000
Cl6 1.646 -0.025 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 Cl6
C11.34271.08141.71222.65842.7046
C21.34272.10802.70451.72361.7120
H31.08142.10802.38572.80203.6947
Cl41.71222.70452.38574.29693.2644
Cl52.65841.72362.80204.29692.9160
Cl62.70461.71203.69473.26442.9160

picture of Trichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 119.696 C1 C2 Cl6 124.150
C2 C1 H3 120.439 C2 C1 Cl4 124.129
H3 C1 Cl4 115.431 Cl5 C2 Cl6 116.154
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability