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	hartrees
Energy at 0K	-538.065342
Energy at 298.15K	-538.068076
Nuclear repulsion energy	86.845654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3157	4.47
2	A'	3279	3140	1.52
3	A'	3193	3058	0.06
4	A'	1700	1628	53.27
5	A'	1443	1382	7.15
6	A'	1320	1264	18.78
7	A'	1059	1014	20.68
8	A'	665	637	44.34
9	A'	394	378	0.60
10	A"	991	949	81.08
11	A"	975	934	23.29
12	A"	641	614	15.40

Atom	x (Å)	y (Å)
C1	0.000	0.799
C2	1.295	1.085
Cl3	-0.626	-0.898
H4	-0.810	1.517
H5	2.065	0.322
H6	1.613	2.124

	C1	C2	Cl3	H4	H5	H6
C1		1.3264	1.8093	1.0816	2.1193	2.0871
C2	1.3264		2.7614	2.1484	1.0840	1.0859
Cl3	1.8093	2.7614		2.4220	2.9546	3.7610
H4	1.0816	2.1484	2.4220		3.1127	2.4975
H5	2.1193	1.0840	2.9546	3.1127		1.8573
H6	2.0871	1.0859	3.7610	2.4975	1.8573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.785	C1	C2	H6	119.484
C2	C1	Cl3	122.695	C2	C1	H4	125.994
Cl3	C1	H4	111.311	H5	C2	H6	117.731

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
1	C	-0.345
2	C	-0.284
3	Cl	0.034
4	H	0.219
5	H	0.192
6	H	0.184

	x	y	z	Total
	0.890	1.877	0.000	2.077
CHELPG
AIM
ESP

<r²>	70.930
(<r²>)^1/2	8.422

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-)