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	hartrees
Energy at 0K	-538.258305
Energy at 298.15K	-538.261054
Nuclear repulsion energy	88.625150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3136	1.93
2	A'	3208	3104	3.15
3	A'	3151	3049	0.01
4	A'	1664	1610	61.83
5	A'	1409	1363	9.32
6	A'	1304	1261	11.24
7	A'	1042	1008	15.23
8	A'	700	677	45.12
9	A'	398	385	0.31
10	A"	977	945	29.14
11	A"	935	905	35.88
12	A"	636	616	13.80

Atom	x (Å)	y (Å)
C1	0.000	0.764
C2	1.289	1.048
Cl3	-0.624	-0.867
H4	-0.785	1.504
H5	2.051	0.282
H6	1.604	2.082

	C1	C2	Cl3	H4	H5	H6
C1		1.3200	1.7458	1.0791	2.1067	2.0763
C2	1.3200		2.7064	2.1238	1.0802	1.0813
Cl3	1.7458	2.7064		2.3763	2.9110	3.6959
H4	1.0791	2.1238	2.3763		3.0882	2.4581
H5	2.1067	1.0802	2.9110	3.0882		1.8548
H6	2.0763	1.0813	3.6959	2.4581	1.8548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.429	C1	C2	H6	119.359
C2	C1	Cl3	123.361	C2	C1	H4	124.258
Cl3	C1	H4	112.381	H5	C2	H6	118.212

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

using model chemistry: B3LYP/aug-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	-0.210
2	C	-0.712
3	Cl	-0.144
4	H	0.400
5	H	0.366
6	H	0.299

	x	y	z	Total
	0.626	1.356	0.000	1.493
CHELPG
AIM
ESP

	x	y	z
x	7.144	1.450	0.000
y	1.450	6.842	0.000
z	0.000	0.000	4.566

<r²>	69.008
(<r²>)^1/2	8.307

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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