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	hartrees
Energy at 0K	-537.630584
Energy at 298.15K	-537.633373
HF Energy	-537.002664
Nuclear repulsion energy	89.150833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3113	2.31
2	A'	3256	3097	3.44
3	A'	3195	3039	0.07
4	A'	1702	1618	48.46
5	A'	1432	1361	8.41
6	A'	1324	1259	10.91
7	A'	1059	1007	12.19
8	A'	742	706	34.46
9	A'	401	382	0.31
10	A"	995	947	33.21
11	A"	952	905	27.76
12	A"	650	619	12.79

Atom	x (Å)	y (Å)
C1	0.000	0.758
C2	1.291	1.032
Cl3	-0.625	-0.857
H4	-0.769	1.508
H5	2.041	0.260
H6	1.614	2.060

	C1	C2	Cl3	H4	H5	H6
C1		1.3201	1.7319	1.0741	2.1006	2.0738
C2	1.3201		2.6914	2.1146	1.0762	1.0774
Cl3	1.7319	2.6914		2.3691	2.8909	3.6777
H4	1.0741	2.1146	2.3691		3.0745	2.4462
H5	2.1006	1.0762	2.8909	3.0745		1.8502
H6	2.0738	1.0774	3.6777	2.4462	1.8502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.148	C1	C2	H6	119.413
C2	C1	Cl3	123.169	C2	C1	H4	123.739
Cl3	C1	H4	113.092	H5	C2	H6	118.439

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

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

States and conformations

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