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	hartrees
Energy at 0K	-27.968683
Energy at 298.15K	-27.971382
Nuclear repulsion energy	32.931239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3151	10.37
2	A'	3204	3122	4.50
3	A'	3118	3039	0.25
4	A'	1629	1588	60.97
5	A'	1406	1370	9.95
6	A'	1286	1253	20.18
7	A'	1034	1008	22.33
8	A'	656	639	46.28
9	A'	381	371	0.56
10	A"	964	940	95.36
11	A"	932	908	14.45
12	A"	619	603	18.57

Atom	x (Å)	y (Å)
C1	0.000	0.558
C2	1.325	0.333
Cl3	-1.224	-0.801
H4	-0.485	1.528
H5	1.750	-0.667
H6	2.006	1.182

	C1	C2	Cl3	H4	H5	H6
C1		1.3438	1.8290	1.0849	2.1363	2.1008
C2	1.3438		2.7897	2.1692	1.0863	1.0888
Cl3	1.8290	2.7897		2.4437	2.9776	3.7903
H4	1.0849	2.1692	2.4437		3.1331	2.5151
H5	2.1363	1.0863	2.9776	3.1331		1.8663
H6	2.1008	1.0888	3.7903	2.5151	1.8663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.721	C1	C2	H6	119.078
C2	C1	Cl3	122.364	C2	C1	H4	126.216
Cl3	C1	H4	111.420	H5	C2	H6	118.201

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

using model chemistry: B3LYP/CEP-121G

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	-0.260
2	C	-0.218
3	Cl	-0.019
4	H	0.191
5	H	0.159
6	H	0.146

	x	y	z	Total
	1.495	1.404	0.000	2.051
CHELPG
AIM
ESP

	x	y	z
x	7.165	1.209	0.005
y	1.209	4.770	0.001
z	0.005	0.001	2.196

<r²>	50.506
(<r²>)^1/2	7.107

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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