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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-1455.493580
Energy at 298.15K-1455.494713
HF Energy-1454.804714
Nuclear repulsion energy317.483676
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' 3265 3103 12.32      
2 A' 1640 1559 9.89      
3 A' 1315 1249 9.36      
4 A' 981 932 108.26      
5 A' 883 839 100.54      
6 A' 650 617 10.56      
7 A' 399 379 0.15      
8 A' 290 275 0.32      
9 A' 180 171 0.76      
10 A" 783 745 36.07      
11 A" 463 440 5.20      
12 A" 207 196 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 5528.1 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 5253.3 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
0.12934 0.05072 0.03643

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 -1.043 -0.402 0.000
C2 0.000 0.448 0.000
H3 -2.054 -0.025 0.000
Cl4 -0.864 -2.110 0.000
Cl5 -0.293 2.142 0.000
Cl6 1.646 -0.046 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 Cl4 Cl5 Cl6
C11.34521.07831.71802.65212.7123
C21.34522.10732.70021.71931.7185
H31.07832.10732.40042.79243.6994
Cl41.71802.70022.40044.29063.2497
Cl52.65211.71932.79244.29062.9235
Cl62.71231.71853.69943.24972.9235

picture of Trichloroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 119.360 C1 C2 Cl6 124.126
C2 C1 H3 120.408 C2 C1 Cl4 123.186
H3 C1 Cl4 116.406 Cl5 C2 Cl6 116.514
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability