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	hartrees
Energy at 0K	-537.346773
Energy at 298.15K	-537.349540
HF Energy	-536.932855
Nuclear repulsion energy	88.536935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3121	4.32
2	A'	3262	3088	5.42
3	A'	3205	3033	0.12
4	A'	1717	1625	37.58
5	A'	1450	1373	7.88
6	A'	1348	1276	10.07
7	A'	1078	1020	15.08
8	A'	751	711	30.32
9	A'	407	385	0.33
10	A"	988	935	41.06
11	A"	924	874	29.21
12	A"	638	603	9.27

Atom	x (Å)	y (Å)
C1	0.000	0.760
C2	1.303	1.037
Cl3	-0.632	-0.861
H4	-0.780	1.516
H5	2.065	0.262
H6	1.634	2.073

	C1	C2	Cl3	H4	H5	H6
C1		1.3324	1.7400	1.0860	2.1243	2.0960
C2	1.3324		2.7105	2.1379	1.0867	1.0872
Cl3	1.7400	2.7105		2.3813	2.9211	3.7069
H4	1.0860	2.1379	2.3813		3.1093	2.4781
H5	2.1243	1.0867	2.9211	3.1093		1.8612
H6	2.0960	1.0872	3.7069	2.4781	1.8612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.513	C1	C2	H6	119.717
C2	C1	Cl3	123.274	C2	C1	H4	123.942
Cl3	C1	H4	112.784	H5	C2	H6	117.770

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

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

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