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All results from a given calculation for CHClCCl2 (Trichloroethylene)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-1448.630551
Energy at 298.15K-1448.631661
HF Energy-1448.048995
Nuclear repulsion energy315.147694
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 MP2/3-21G*
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' 3270 3110 10.95      
2 A' 1624 1545 7.63      
3 A' 1350 1285 6.47      
4 A' 930 885 81.72      
5 A' 831 791 90.12      
6 A' 628 597 13.66      
7 A' 389 370 0.06      
8 A' 282 268 0.44      
9 A' 178 170 0.99      
10 A" 851 809 36.45      
11 A" 479 455 4.26      
12 A" 211 200 0.77      

Unscaled Zero Point Vibrational Energy (zpe) 5511.1 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 5242.7 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 MP2/3-21G*
ABC
0.12827 0.04991 0.03593

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.054 -0.384 0.000
C2 0.000 0.444 0.000
H3 -2.066 -0.000 0.000
Cl4 -0.916 -2.111 0.000
Cl5 -0.240 2.172 0.000
Cl6 1.649 -0.083 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 Cl6
C11.34041.08181.73242.68212.7201
C21.34042.11292.71451.74391.7316
H31.08182.11292.40292.83783.7159
Cl41.73242.71452.40294.33563.2706
Cl52.68211.74392.83784.33562.9412
Cl62.72011.73163.71593.27062.9412

picture of Trichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 120.262 C1 C2 Cl6 124.122
C2 C1 H3 121.092 C2 C1 Cl4 123.604
H3 C1 Cl4 115.304 Cl5 C2 Cl6 115.616
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability