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	hartrees
Energy at 0K	-1457.184903
Energy at 298.15K	-1457.186004
Nuclear repulsion energy	316.837851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3127	14.32
2	A'	1661	1595	12.73
3	A'	1280	1229	10.62
4	A'	944	906	112.99
5	A'	857	822	125.83
6	A'	641	615	13.95
7	A'	393	377	0.13
8	A'	282	271	0.28
9	A'	172	165	0.84
10	A"	806	774	29.79
11	A"	477	458	5.01
12	A"	206	198	0.34

Atom	x (Å)	y (Å)
C1	-1.032	-0.410
C2	0.000	0.442
H3	-2.051	-0.044
Cl4	-0.875	-2.120
Cl5	-0.290	2.147
Cl6	1.650	-0.036

	C1	C2	H3	Cl4	Cl5	Cl6
C1		1.3377	1.0830	1.7176	2.6627	2.7078
C2	1.3377		2.1078	2.7071	1.7304	1.7177
H3	1.0830	2.1078		2.3862	2.8114	3.7011
Cl4	1.7176	2.7071	2.3862		4.3076	3.2743
Cl5	2.6627	1.7304	2.8114	4.3076		2.9207
Cl6	2.7078	1.7177	3.7011	3.2743	2.9207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl5	119.881	C1	C2	Cl6	124.338
C2	C1	H3	120.729	C2	C1	Cl4	124.292
H3	C1	Cl4	114.979	Cl5	C2	Cl6	115.782

All results from a given calculation for CHClCCl₂ (Trichloroethylene)

using model chemistry: B3PW91/6-31+G**

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	-0.652
2	C	-0.045
3	H	0.225
4	Cl	0.116
5	Cl	0.146
6	Cl	0.210

	x	y	z	Total
	-0.893	0.247	0.000	0.927
CHELPG
AIM
ESP

<r²>	258.739
(<r²>)^1/2	16.085

All results from a given calculation for CHClCCl2 (Trichloroethylene)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for CHClCCl₂ (Trichloroethylene)