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	hartrees
Energy at 0K	-1457.431968
Energy at 298.15K
Nuclear repulsion energy	313.436976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3142	11.25
2	A'	1567	1562	12.89
3	A'	1232	1228	8.73
4	A'	852	850	89.74
5	A'	777	775	131.82
6	A'	595	593	16.82
7	A'	366	365	0.24
8	A'	265	264	0.21
9	A'	164	164	0.76
10	A"	766	764	23.78
11	A"	450	448	3.44
12	A"	195	195	0.29

Atom	x (Å)	y (Å)
C1	-1.042	-0.401
C2	0.000	0.441
H3	-2.061	-0.031
Cl4	-0.903	-2.136
Cl5	-0.276	2.175
Cl6	1.668	-0.051

	C1	C2	H3	Cl4	Cl5	Cl6
C1		1.3396	1.0838	1.7410	2.6867	2.7323
C2	1.3396		2.1141	2.7310	1.7552	1.7392
H3	1.0838	2.1141		2.4025	2.8370	3.7287
Cl4	1.7410	2.7310	2.4025		4.3561	3.3101
Cl5	2.6867	1.7552	2.8370	4.3561		2.9553
Cl6	2.7323	1.7392	3.7287	3.3101	2.9553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl5	119.887	C1	C2	Cl6	124.611
C2	C1	H3	121.115	C2	C1	Cl4	124.363
H3	C1	Cl4	114.522	Cl5	C2	Cl6	115.502

All results from a given calculation for CHClCCl₂ (Trichloroethylene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.069
2	C	0.038
3	H	0.154
4	Cl	-0.048
5	Cl	-0.047
6	Cl	-0.029

	x	y	z	Total
	-0.756	0.250	0.000	0.796
CHELPG
AIM
ESP

<r²>	263.767
(<r²>)^1/2	16.241

All results from a given calculation for CHClCCl2 (Trichloroethylene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for CHClCCl₂ (Trichloroethylene)