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	hartrees
Energy at 0K	-537.549124
Energy at 298.15K	-537.551898
HF Energy	-537.001197
Nuclear repulsion energy	88.820319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3089	2.39
2	A'	3246	3055	4.33
3	A'	3185	2998	0.04
4	A'	1688	1589	44.07
5	A'	1427	1344	8.88
6	A'	1320	1243	10.64
7	A'	1057	995	12.94
8	A'	737	694	34.31
9	A'	399	375	0.34
10	A"	989	931	34.78
11	A"	939	884	29.87
12	A"	638	600	10.67

Atom	x (Å)	y (Å)
C1	0.000	0.761
C2	1.298	1.034
Cl3	-0.629	-0.859
H4	-0.773	1.513
H5	2.050	0.260
H6	1.624	2.064

	C1	C2	Cl3	H4	H5	H6
C1		1.3260	1.7374	1.0786	2.1103	2.0824
C2	1.3260		2.7008	2.1253	1.0799	1.0807
Cl3	1.7374	2.7008		2.3762	2.9027	3.6905
H4	1.0786	2.1253	2.3762		3.0887	2.4596
H5	2.1103	1.0799	2.9027	3.0887		1.8546
H6	2.0824	1.0807	3.6905	2.4596	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.258	C1	C2	H6	119.473
C2	C1	Cl3	123.115	C2	C1	H4	123.888
Cl3	C1	H4	112.997	H5	C2	H6	118.270

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

using model chemistry: CCSD/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/cc-pVTZ

States and conformations

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