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	hartrees
Energy at 0K	-538.011743
Energy at 298.15K	-538.014513
HF Energy	-538.011743
Nuclear repulsion energy	89.124953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3139	1.60
2	A'	3223	3098	4.05
3	A'	3169	3046	0.05
4	A'	1684	1618	59.82
5	A'	1403	1348	8.03
6	A'	1304	1253	9.58
7	A'	1043	1002	18.13
8	A'	732	704	40.48
9	A'	400	385	0.28
10	A"	985	947	29.20
11	A"	934	898	39.50
12	A"	644	619	12.83

Atom	x (Å)	y (Å)
C1	0.000	0.754
C2	1.289	1.034
Cl3	-0.624	-0.857
H4	-0.779	1.504
H5	2.045	0.261
H6	1.608	2.068

	C1	C2	Cl3	H4	H5	H6
C1		1.3189	1.7277	1.0810	2.1040	2.0766
C2	1.3189		2.6896	2.1206	1.0815	1.0822
Cl3	1.7277	2.6896		2.3656	2.8940	3.6793
H4	1.0810	2.1206	2.3656		3.0857	2.4531
H5	2.1040	1.0815	2.8940	3.0857		1.8590
H6	2.0766	1.0822	3.6793	2.4531	1.8590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.147	C1	C2	H6	119.404
C2	C1	Cl3	123.416	C2	C1	H4	123.866
Cl3	C1	H4	112.718	H5	C2	H6	118.449

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.066
2	C	-0.250
3	Cl	-0.093
4	H	0.142
5	H	0.135
6	H	0.132

	x	y	z	Total
	0.581	1.315	0.000	1.438
CHELPG
AIM
ESP

	x	y	z
x	6.371	1.471	0.000
y	1.471	6.073	0.000
z	0.000	0.000	3.214

<r²>	68.126
(<r²>)^1/2	8.254

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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