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All results from a given calculation for CHClCCl2 (Trichloroethylene)

using model chemistry: MP2=FULL/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=FULL/6-311G*
 hartrees
Energy at 0K-1455.678646
Energy at 298.15K-1455.679792
HF Energy-1454.804785
Nuclear repulsion energy317.710113
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/6-311G*
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' 3269 3096 12.36      
2 A' 1645 1558 9.89      
3 A' 1315 1246 9.28      
4 A' 983 931 108.18      
5 A' 886 839 99.43      
6 A' 651 617 10.32      
7 A' 400 379 0.16      
8 A' 291 275 0.32      
9 A' 180 170 0.75      
10 A" 791 749 35.91      
11 A" 469 444 5.46      
12 A" 208 197 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 5543.3 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 5250.1 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=FULL/6-311G*
ABC
0.12957 0.05078 0.03648

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.029 -0.417 0.000
C2 0.000 0.444 0.000
H3 -2.048 -0.054 0.000
Cl4 -0.858 -2.120 0.000
Cl5 -0.304 2.139 0.000
Cl6 1.645 -0.026 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 Cl6
C11.34121.08181.71152.65692.7023
C21.34122.10762.70301.72271.7110
H31.08182.10762.38422.80223.6932
Cl41.71152.70302.38424.29483.2626
Cl52.65691.72272.80224.29482.9137
Cl62.70231.71103.69323.26262.9137

picture of Trichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 119.744 C1 C2 Cl6 124.142
C2 C1 H3 120.500 C2 C1 Cl4 124.161
H3 C1 Cl4 115.339 Cl5 C2 Cl6 116.114
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability