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	hartrees
Energy at 0K	-1454.719154
Energy at 298.15K	-1454.720502
HF Energy	-1454.719154
Nuclear repulsion energy	318.122278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3446	3096	12.13
2	A'	1842	1655	8.54
3	A'	1419	1275	13.70
4	A'	1045	938	98.54
5	A'	917	824	113.47
6	A'	687	617	15.30
7	A'	421	378	0.03
8	A'	302	271	0.47
9	A'	189	170	1.19
10	A"	960	862	27.96
11	A"	536	482	4.11
12	A"	230	207	1.36

Atom	x (Å)	y (Å)
C1	-1.022	-0.394
C2	0.000	0.433
H3	-2.025	-0.020
Cl4	-0.898	-2.106
Cl5	-0.270	2.139
Cl6	1.647	-0.045

	C1	C2	H3	Cl4	Cl5	Cl6
C1		1.3147	1.0700	1.7169	2.6419	2.6922
C2	1.3147		2.0753	2.6930	1.7269	1.7153
H3	1.0700	2.0753		2.3708	2.7828	3.6724
Cl4	1.7169	2.6930	2.3708		4.2909	3.2746
Cl5	2.6419	1.7269	2.7828	4.2909		2.9059
Cl6	2.6922	1.7153	3.6724	3.2746	2.9059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl5	119.979	C1	C2	Cl6	124.848
C2	C1	H3	120.626	C2	C1	Cl4	124.797
H3	C1	Cl4	114.576	Cl5	C2	Cl6	115.173

All results from a given calculation for CHClCCl₂ (Trichloroethylene)

using model chemistry: HF/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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	x	y	z	Total
	-1.099	0.285	0.000	1.136
CHELPG	-1.186	0.296	0.000	1.223
AIM
ESP	-1.182	0.318	0.000	1.224

Number	Element	Mulliken
1	C	-0.252
2	C	-0.193
3	H	0.269
4	Cl	0.033
5	Cl	0.059
6	Cl	0.083

	x	y	z
x	7.794	0.937	0.002
y	0.937	10.145	0.000
z	0.002	0.000	3.369

<r²>	257.452
(<r²>)^1/2	16.045

All results from a given calculation for CHClCCl2 (Trichloroethylene)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for CHClCCl₂ (Trichloroethylene)