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	hartrees
Energy at 0K	-537.654182
Energy at 298.15K	-537.656973
Nuclear repulsion energy	89.412449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3139	0.89
2	A'	3268	3098	4.33
3	A'	3221	3054	0.27
4	A'	1671	1584	49.04
5	A'	1426	1352	9.24
6	A'	1318	1250	8.12
7	A'	1057	1002	15.25
8	A'	753	714	33.12
9	A'	401	380	0.30
10	A"	1000	948	35.51
11	A"	939	890	31.01
12	A"	652	618	11.28

Atom	x (Å)	y (Å)
C1	0.000	0.751
C2	1.297	1.019
Cl3	-0.628	-0.848
H4	-0.759	1.511
H5	2.033	0.237
H6	1.621	2.045

	C1	C2	Cl3	H4	H5	H6
C1		1.3245	1.7178	1.0736	2.0975	2.0739
C2	1.3245		2.6817	2.1139	1.0745	1.0754
Cl3	1.7178	2.6817		2.3619	2.8739	3.6639
H4	1.0736	2.1139	2.3619		3.0692	2.4391
H5	2.0975	1.0745	2.8739	3.0692		1.8544
H6	2.0739	1.0754	3.6639	2.4391	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.580	C1	C2	H6	119.210
C2	C1	Cl3	123.123	C2	C1	H4	123.304
Cl3	C1	H4	113.573	H5	C2	H6	119.210

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

using model chemistry: MP2=FULL/cc-pV(T+d)Z

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: MP2=FULL/cc-pV(T+d)Z

States and conformations

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