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	hartrees
Energy at 0K	-537.367940
Energy at 298.15K	-537.370711
HF Energy	-536.941796
Nuclear repulsion energy	88.828866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3363	3159	1.86
2	A'	3304	3103	5.55
3	A'	3253	3055	0.03
4	A'	1686	1583	53.41
5	A'	1448	1360	12.26
6	A'	1348	1266	7.98
7	A'	1074	1008	18.32
8	A'	756	710	34.97
9	A'	408	383	0.20
10	A"	993	932	46.85
11	A"	894	840	38.28
12	A"	635	596	13.46

Atom	x (Å)	y (Å)
C1	0.000	0.754
C2	1.305	1.029
Cl3	-0.632	-0.854
H4	-0.766	1.515
H5	2.055	0.253
H6	1.625	2.060

	C1	C2	Cl3	H4	H5	H6
C1		1.3339	1.7283	1.0793	2.1151	2.0849
C2	1.3339		2.7021	2.1271	1.0790	1.0792
Cl3	1.7283	2.7021		2.3731	2.9062	3.6864
H4	1.0793	2.1271	2.3731		3.0898	2.4524
H5	2.1151	1.0790	2.9062	3.0898		1.8571
H6	2.0849	1.0792	3.6864	2.4524	1.8571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.103	C1	C2	H6	119.156
C2	C1	Cl3	123.351	C2	C1	H4	123.286
Cl3	C1	H4	113.364	H5	C2	H6	118.741

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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

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