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	hartrees
Energy at 0K	-538.108294
Energy at 298.15K	-538.111034
HF Energy	-538.108294
Nuclear repulsion energy	88.736631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3120	1.64
2	A'	3253	3081	4.64
3	A'	3199	3030	0.41
4	A'	1726	1635	47.38
5	A'	1425	1350	7.59
6	A'	1319	1249	13.75
7	A'	1047	991	19.07
8	A'	730	691	41.68
9	A'	396	375	0.28
10	A"	983	931	25.98
11	A"	941	891	47.72
12	A"	631	598	9.68

Atom	x (Å)	y (Å)
C1	0.000	0.763
C2	1.295	1.033
Cl3	-0.627	-0.859
H4	-0.779	1.515
H5	2.048	0.252
H6	1.625	2.067

	C1	C2	Cl3	H4	H5	H6
C1		1.3232	1.7391	1.0836	2.1104	2.0836
C2	1.3232		2.6979	2.1299	1.0845	1.0847
Cl3	1.7391	2.6979		2.3795	2.8970	3.6926
H4	1.0836	2.1299	2.3795		3.0964	2.4668
H5	2.1104	1.0845	2.8970	3.0964		1.8629
H6	2.0836	1.0847	3.6926	2.4668	1.8629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.131	C1	C2	H6	119.506
C2	C1	Cl3	122.956	C2	C1	H4	124.189
Cl3	C1	H4	112.855	H5	C2	H6	118.363

All results from a given calculation for C₂H₃Cl (Ethene, chloro-)

using model chemistry: M06-2X/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
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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	-0.244
2	C	-0.329
3	Cl	-0.020
4	H	0.215
5	H	0.193
6	H	0.185

	x	y	z	Total
	0.696	1.493	0.000	1.648
CHELPG
AIM
ESP

	x	y	z
x	5.660	1.383	0.000
y	1.383	5.421	0.000
z	0.000	0.000	2.024

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H3Cl (Ethene, chloro-)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₂H₃Cl (Ethene, chloro-)