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	hartrees
Energy at 0K	-538.232382
Energy at 298.15K	-538.235116
Nuclear repulsion energy	88.324316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3132	6.34
2	A'	3211	3103	5.21
3	A'	3149	3043	0.55
4	A'	1673	1617	57.90
5	A'	1413	1366	9.37
6	A'	1316	1272	11.89
7	A'	1050	1014	20.58
8	A'	698	675	48.82
9	A'	401	388	0.13
10	A"	975	942	45.47
11	A"	914	884	35.88
12	A"	631	610	16.68

Atom	x (Å)	y (Å)
C1	0.000	0.767
C2	1.291	1.054
Cl3	-0.625	-0.871
H4	-0.791	1.505
H5	2.059	0.290
H6	1.606	2.092

	C1	C2	Cl3	H4	H5	H6
C1		1.3225	1.7531	1.0822	2.1135	2.0822
C2	1.3225		2.7161	2.1304	1.0835	1.0845
Cl3	1.7531	2.7161		2.3820	2.9242	3.7091
H4	1.0822	2.1304	2.3820		3.0984	2.4682
H5	2.1135	1.0835	2.9242	3.0984		1.8579
H6	2.0822	1.0845	3.7091	2.4682	1.8579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.592	C1	C2	H6	119.453
C2	C1	Cl3	123.430	C2	C1	H4	124.434
Cl3	C1	H4	112.136	H5	C2	H6	117.956

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

using model chemistry: B3LYP/6-311G*

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	-0.282	-0.100
2	C	-0.378	-0.374
3	Cl	-0.056	-0.095
4	H	0.259	0.183
5	H	0.233	0.206
6	H	0.223	0.180

	x	y	z	Total
	0.718	1.501	0.000	1.664
CHELPG
AIM
ESP	0.694	1.558	0.000	1.706

	x	y	z
x	5.877	1.621	0.001
y	1.621	5.816	-0.003
z	0.001	-0.003	2.285

<r²>	69.403
(<r²>)^1/2	8.331

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

using model chemistry: B3LYP/6-311G*

States and conformations

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