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	hartrees
Energy at 0K	-538.101767
Energy at 298.15K	-538.104510
Nuclear repulsion energy	88.592824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3142	3.02
2	A'	3242	3101	5.27
3	A'	3190	3051	0.08
4	A'	1697	1624	53.02
5	A'	1421	1359	8.09
6	A'	1322	1265	10.83
7	A'	1052	1006	21.01
8	A'	729	697	41.42
9	A'	401	384	0.27
10	A"	982	939	40.48
11	A"	916	877	34.25
12	A"	639	611	11.58

Atom	x (Å)	y (Å)
C1	0.000	0.758
C2	1.296	1.042
Cl3	-0.628	-0.863
H4	-0.784	1.509
H5	2.062	0.273
H6	1.614	2.081

	C1	C2	Cl3	H4	H5	H6
C1		1.3272	1.7382	1.0850	2.1182	2.0867
C2	1.3272		2.7077	2.1319	1.0853	1.0861
Cl3	1.7382	2.7077		2.3764	2.9195	3.7000
H4	1.0850	2.1319	2.3764		3.1024	2.4651
H5	2.1182	1.0853	2.9195	3.1024		1.8628
H6	2.0867	1.0861	3.7000	2.4651	1.8628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.491	C1	C2	H6	119.353
C2	C1	Cl3	123.528	C2	C1	H4	123.894
Cl3	C1	H4	112.578	H5	C2	H6	118.155

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.252	-0.116
2	C	-0.339	-0.356
3	Cl	-0.011	-0.085
4	H	0.217	0.185
5	H	0.196	0.197
6	H	0.188	0.176

	x	y	z	Total
	0.666	1.442	0.000	1.588
CHELPG
AIM
ESP	0.654	1.501	0.000	1.637

<r²>	68.586
(<r²>)^1/2	8.282

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

using model chemistry: B3PW91/6-31G*

States and conformations

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