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	hartrees
Energy at 0K	-538.202583
Energy at 298.15K	-538.205318
HF Energy	-538.202583
Nuclear repulsion energy	88.622834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3145	3.36
2	A'	3220	3107	4.54
3	A'	3163	3053	0.15
4	A'	1668	1609	49.62
5	A'	1413	1364	7.91
6	A'	1302	1256	13.21
7	A'	1035	999	16.81
8	A'	714	689	42.75
9	A'	389	376	0.35
10	A"	985	951	32.46
11	A"	919	886	24.12
12	A"	637	615	8.89

Atom	x (Å)	y (Å)
C1	0.000	0.760
C2	1.298	1.040
Cl3	-0.628	-0.862
H4	-0.788	1.504
H5	2.062	0.271
H6	1.621	2.076

	C1	C2	Cl3	H4	H5	H6
C1		1.3276	1.7397	1.0831	2.1189	2.0877
C2	1.3276		2.7069	2.1365	1.0838	1.0850
Cl3	1.7397	2.7069		2.3710	2.9188	3.7000
H4	1.0831	2.1365	2.3710		3.1046	2.4759
H5	2.1189	1.0838	2.9188	3.1046		1.8575
H6	2.0877	1.0850	3.7000	2.4759	1.8575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.652	C1	C2	H6	119.500
C2	C1	Cl3	123.328	C2	C1	H4	124.501
Cl3	C1	H4	112.171	H5	C2	H6	117.848

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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