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	hartrees
Energy at 0K	-537.411249
Energy at 298.15K	-537.413997
HF Energy	-536.972103
Nuclear repulsion energy	88.440703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3121	5.48
2	A'	3222	3085	6.36
3	A'	3162	3027	0.39
4	A'	1679	1607	43.41
5	A'	1426	1365	9.05
6	A'	1329	1272	8.86
7	A'	1067	1021	18.25
8	A'	740	708	35.62
9	A'	403	386	0.09
10	A"	970	929	48.58
11	A"	894	856	32.36
12	A"	624	597	13.57

Atom	x (Å)	y (Å)
C1	0.000	0.762
C2	1.305	1.034
Cl3	-0.633	-0.860
H4	-0.777	1.520
H5	2.059	0.251
H6	1.638	2.068

	C1	C2	Cl3	H4	H5	H6
C1		1.3334	1.7409	1.0852	2.1213	2.0951
C2	1.3334		2.7094	2.1382	1.0862	1.0866
Cl3	1.7409	2.7094		2.3841	2.9118	3.7053
H4	1.0852	2.1382	2.3841		3.1065	2.4764
H5	2.1213	1.0862	2.9118	3.1065		1.8649
H6	2.0951	1.0866	3.7053	2.4764	1.8649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.171	C1	C2	H6	119.586
C2	C1	Cl3	123.060	C2	C1	H4	123.951
Cl3	C1	H4	112.989	H5	C2	H6	118.243

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

using model chemistry: QCISD/6-311G*

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: QCISD/6-311G*

States and conformations

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