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	hartrees
Energy at 0K	-537.368462
Energy at 298.15K	-537.371226
HF Energy	-536.932838
Nuclear repulsion energy	88.538227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3127	4.59
2	A'	3257	3094	5.44
3	A'	3200	3039	0.31
4	A'	1709	1623	37.61
5	A'	1448	1375	7.99
6	A'	1345	1277	10.29
7	A'	1076	1022	15.46
8	A'	748	710	31.93
9	A'	407	386	0.31
10	A"	987	937	41.67
11	A"	924	877	27.52
12	A"	637	605	9.39

Atom	x (Å)	y (Å)
C1	0.000	0.760
C2	1.304	1.037
Cl3	-0.632	-0.861
H4	-0.780	1.516
H5	2.065	0.261
H6	1.635	2.072

	C1	C2	Cl3	H4	H5	H6
C1		1.3327	1.7397	1.0858	2.1243	2.0964
C2	1.3327		2.7105	2.1379	1.0866	1.0871
Cl3	1.7397	2.7105		2.3810	2.9209	3.7069
H4	1.0858	2.1379	2.3810		3.1091	2.4785
H5	2.1243	1.0866	2.9209	3.1091		1.8609
H6	2.0964	1.0871	3.7069	2.4785	1.8609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.499	C1	C2	H6	119.738
C2	C1	Cl3	123.273	C2	C1	H4	123.937
Cl3	C1	H4	112.790	H5	C2	H6	117.763

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

using model chemistry: CCSD=FULL/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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All results from a given calculation for C2H3Cl (Ethene, chloro-)

using model chemistry: CCSD=FULL/6-31G*

States and conformations

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