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	hartrees
Energy at 0K	-1454.798507
Energy at 298.15K	-1454.799821
Nuclear repulsion energy	317.311618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3411	3106	16.61
2	A'	1828	1665	9.51
3	A'	1370	1248	11.98
4	A'	1019	927	93.67
5	A'	899	819	110.14
6	A'	675	615	14.26
7	A'	413	376	0.00
8	A'	295	269	0.34
9	A'	184	168	1.04
10	A"	925	843	23.09
11	A"	512	467	4.13
12	A"	225	205	0.92

Atom	x (Å)	y (Å)
C1	-1.033	-0.385
C2	0.000	0.433
H3	-2.040	-0.006
Cl4	-0.911	-2.105
Cl5	-0.253	2.147
Cl6	1.648	-0.059

	C1	C2	H3	Cl4	Cl5	Cl6
C1		1.3174	1.0761	1.7239	2.6496	2.7007
C2	1.3174		2.0864	2.6962	1.7328	1.7201
H3	1.0761	2.0864		2.3830	2.7980	3.6884
Cl4	1.7239	2.6962	2.3830		4.3025	3.2763
Cl5	2.6496	1.7328	2.7980	4.3025		2.9124
Cl6	2.7007	1.7201	3.6884	3.2763	2.9124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl5	119.990	C1	C2	Cl6	124.999
C2	C1	H3	120.988	C2	C1	Cl4	124.333
H3	C1	Cl4	114.679	Cl5	C2	Cl6	115.011

All results from a given calculation for CHClCCl₂ (Trichloroethylene)

using model chemistry: HF/aug-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	0.528
2	C	0.121
3	H	-0.159
4	Cl	-0.163
5	Cl	-0.205
6	Cl	-0.121

	x	y	z	Total
	-1.007	0.304	0.000	1.052
CHELPG
AIM
ESP

<r²>	258.561
(<r²>)^1/2	16.080

All results from a given calculation for CHClCCl2 (Trichloroethylene)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CHClCCl₂ (Trichloroethylene)