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	hartrees
Energy at 0K	-537.612480
Energy at 298.15K	-537.615274
HF Energy	-537.001497
Nuclear repulsion energy	89.099080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3117	3.33
2	A'	3265	3095	3.22
3	A'	3208	3042	0.02
4	A'	1702	1614	44.65
5	A'	1439	1365	9.00
6	A'	1328	1259	10.05
7	A'	1066	1011	13.21
8	A'	743	704	33.99
9	A'	401	380	0.33
10	A"	1002	950	38.54
11	A"	966	916	26.33
12	A"	650	616	10.78

Atom	x (Å)	y (Å)
C1	0.000	0.759
C2	1.292	1.033
Cl3	-0.626	-0.857
H4	-0.769	1.506
H5	2.040	0.261
H6	1.617	2.059

	C1	C2	Cl3	H4	H5	H6
C1		1.3209	1.7332	1.0726	2.1000	2.0748
C2	1.3209		2.6929	2.1152	1.0750	1.0763
Cl3	1.7332	2.6929		2.3679	2.8908	3.6790
H4	1.0726	2.1152	2.3679		3.0732	2.4495
H5	2.1000	1.0750	2.8908	3.0732		1.8475
H6	2.0748	1.0763	3.6790	2.4495	1.8475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.112	C1	C2	H6	119.530
C2	C1	Cl3	123.139	C2	C1	H4	123.863
Cl3	C1	H4	112.998	H5	C2	H6	118.358

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

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

States and conformations

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