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	hartrees
Energy at 0K	-537.600105
Energy at 298.15K	-537.602886
HF Energy	-537.002469
Nuclear repulsion energy	89.307664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3135	0.59
2	A'	3260	3101	3.97
3	A'	3207	3051	0.56
4	A'	1669	1588	53.82
5	A'	1418	1349	8.93
6	A'	1313	1249	9.28
7	A'	1049	998	14.05
8	A'	748	712	34.31
9	A'	400	381	0.28
10	A"	991	943	32.41
11	A"	926	881	30.48
12	A"	652	620	13.42

Atom	x (Å)	y (Å)
C1	0.000	0.756
C2	1.295	1.025
Cl3	-0.627	-0.853
H4	-0.768	1.508
H5	2.040	0.249
H6	1.618	2.053

	C1	C2	Cl3	H4	H5	H6
C1		1.3225	1.7262	1.0748	2.1019	2.0734
C2	1.3225		2.6868	2.1181	1.0759	1.0770
Cl3	1.7262	2.6868		2.3650	2.8857	3.6714
H4	1.0748	2.1181	2.3650		3.0769	2.4466
H5	2.1019	1.0759	2.8857	3.0769		1.8522
H6	2.0734	1.0770	3.6714	2.4466	1.8522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.090	C1	C2	H6	119.205
C2	C1	Cl3	123.053	C2	C1	H4	123.811
Cl3	C1	H4	113.135	H5	C2	H6	118.704

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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