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	hartrees
Energy at 0K	-1457.439194
Energy at 298.15K	-1457.440308
Nuclear repulsion energy	317.329125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3128	14.15
2	A'	1684	1614	13.98
3	A'	1251	1199	10.43
4	A'	952	912	109.77
5	A'	867	831	116.52
6	A'	645	618	14.93
7	A'	395	378	0.12
8	A'	281	269	0.29
9	A'	171	164	0.85
10	A"	802	768	26.15
11	A"	474	454	4.57
12	A"	207	199	0.32

Atom	x (Å)	y (Å)
C1	-1.039	-0.399
C2	0.000	0.441
H3	-2.059	-0.020
Cl4	-0.886	-2.108
Cl5	-0.270	2.148
Cl6	1.644	-0.054

	C1	C2	H3	Cl4	Cl5	Cl6
C1		1.3367	1.0881	1.7160	2.6614	2.7050
C2	1.3367		2.1105	2.6992	1.7283	1.7165
H3	1.0881	2.1105		2.3951	2.8119	3.7031
Cl4	1.7160	2.6992	2.3951		4.3012	3.2587
Cl5	2.6614	1.7283	2.8119	4.3012		2.9173
Cl6	2.7050	1.7165	3.7031	3.2587	2.9173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl5	119.985	C1	C2	Cl6	124.271
C2	C1	H3	120.660	C2	C1	Cl4	123.834
H3	C1	Cl4	115.506	Cl5	C2	Cl6	115.744

All results from a given calculation for CHClCCl₂ (Trichloroethylene)

using model chemistry: mPW1PW91/cc-pVDZ

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	0.035
2	C	-0.147
3	H	0.092
4	Cl	-0.018
5	Cl	0.010
6	Cl	0.028

	x	y	z	Total
	-0.820	0.257	0.000	0.860
CHELPG
AIM
ESP

<r²>	257.387
(<r²>)^1/2	16.043

All results from a given calculation for CHClCCl2 (Trichloroethylene)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for CHClCCl₂ (Trichloroethylene)