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	hartrees
Energy at 0K	-537.470088
Energy at 298.15K	-537.472856
HF Energy	-536.947926
Nuclear repulsion energy	88.697961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3134	1.52
2	A'	3271	3099	4.57
3	A'	3209	3040	0.06
4	A'	1689	1600	37.90
5	A'	1428	1353	7.46
6	A'	1322	1253	12.46
7	A'	1057	1001	13.82
8	A'	740	701	33.66
9	A'	399	378	0.35
10	A"	994	942	31.56
11	A"	941	891	22.91
12	A"	640	606	8.41

Atom	x (Å)	y (Å)
C1	0.000	0.762
C2	1.301	1.032
Cl3	-0.630	-0.859
H4	-0.778	1.513
H5	2.056	0.256
H6	1.632	2.064

	C1	C2	Cl3	H4	H5	H6
C1		1.3288	1.7388	1.0816	2.1168	2.0879
C2	1.3288		2.7029	2.1339	1.0825	1.0833
Cl3	1.7388	2.7029		2.3764	2.9080	3.6959
H4	1.0816	2.1339	2.3764		3.0999	2.4725
H5	2.1168	1.0825	2.9080	3.0999		1.8564
H6	2.0879	1.0833	3.6959	2.4725	1.8564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.443	C1	C2	H6	119.562
C2	C1	Cl3	123.001	C2	C1	H4	124.256
Cl3	C1	H4	112.743	H5	C2	H6	117.994

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

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

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