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	hartrees
Energy at 0K	-537.378539
Energy at 298.15K	-537.381296
HF Energy	-536.961369
Nuclear repulsion energy	88.318544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3164	0.93
2	A'	3265	3103	5.11
3	A'	3215	3055	0.09
4	A'	1669	1586	46.48
5	A'	1406	1336	8.02
6	A'	1303	1238	9.21
7	A'	1044	992	16.20
8	A'	750	713	32.16
9	A'	398	378	0.34
10	A"	981	932	35.86
11	A"	899	855	26.95
12	A"	634	603	8.99

Atom	x (Å)	y (Å)
C1	0.000	0.759
C2	1.314	1.028
Cl3	-0.637	-0.856
H4	-0.771	1.534
H5	2.065	0.234
H6	1.644	2.069

	C1	C2	Cl3	H4	H5	H6
C1		1.3415	1.7366	1.0926	2.1305	2.1019
C2	1.3415		2.7122	2.1459	1.0919	1.0926
Cl3	1.7366	2.7122		2.3938	2.9134	3.7094
H4	1.0926	2.1459	2.3938		3.1192	2.4734
H5	2.1305	1.0919	2.9134	3.1192		1.8827
H6	2.1019	1.0926	3.7094	2.4734	1.8827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.878	C1	C2	H6	119.075
C2	C1	Cl3	123.039	C2	C1	H4	123.345
Cl3	C1	H4	113.616	H5	C2	H6	119.048

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

using model chemistry: MP2=FULL/cc-pVDZ

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-pVDZ

States and conformations

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