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	hartrees
Energy at 0K	-538.175928
Energy at 298.15K	-538.178587
Nuclear repulsion energy	87.532920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3150	8.42
2	A'	3127	3119	5.51
3	A'	3069	3061	0.94
4	A'	1613	1609	60.09
5	A'	1375	1372	9.89
6	A'	1279	1276	12.51
7	A'	1018	1015	19.87
8	A'	660	659	50.37
9	A'	389	388	0.22
10	A"	936	934	47.09
11	A"	863	861	30.88
12	A"	608	607	16.20

Atom	x (Å)	y (Å)
C1	0.000	0.775
C2	1.299	1.068
Cl3	-0.628	-0.882
H4	-0.802	1.512
H5	2.076	0.304
H6	1.611	2.114

	C1	C2	Cl3	H4	H5	H6
C1		1.3315	1.7725	1.0889	2.1291	2.0950
C2	1.3315		2.7418	2.1475	1.0900	1.0915
Cl3	1.7725	2.7418		2.3999	2.9532	3.7407
H4	1.0889	2.1475	2.3999		3.1216	2.4880
H5	2.1291	1.0900	2.9532	3.1216		1.8685
H6	2.0950	1.0915	3.7407	2.4880	1.8685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.786	C1	C2	H6	119.351
C2	C1	Cl3	123.465	C2	C1	H4	124.759
Cl3	C1	H4	111.776	H5	C2	H6	117.864

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

using model chemistry: BLYP/6-311G*

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	-0.269
2	C	-0.351
3	Cl	-0.054
4	H	0.246
5	H	0.219
6	H	0.210

	x	y	z	Total
	0.693	1.474	0.000	1.629
CHELPG
AIM
ESP

<r²>	70.490
(<r²>)^1/2	8.396

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

using model chemistry: BLYP/6-311G*

States and conformations

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