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	hartrees
Energy at 0K	-538.151419
Energy at 298.15K	-538.154101
Nuclear repulsion energy	86.295107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3162	11.00
2	A'	3264	3137	3.87
3	A'	3172	3050	0.09
4	A'	1658	1594	60.38
5	A'	1420	1365	8.53
6	A'	1293	1243	17.73
7	A'	1043	1002	24.25
8	A'	645	620	40.28
9	A'	382	367	0.77
10	A"	980	942	127.87
11	A"	958	921	0.32
12	A"	619	595	17.08

Atom	x (Å)	y (Å)
C1	0.000	0.805
C2	1.309	1.088
Cl3	-0.633	-0.902
H4	-0.806	1.529
H5	2.077	0.320
H6	1.631	2.127

	C1	C2	Cl3	H4	H5	H6
C1		1.3393	1.8205	1.0835	2.1326	2.0992
C2	1.3393		2.7801	2.1606	1.0855	1.0880
Cl3	1.8205	2.7801		2.4375	2.9721	3.7811
H4	1.0835	2.1606	2.4375		3.1259	2.5086
H5	2.1326	1.0855	2.9721	3.1259		1.8613
H6	2.0992	1.0880	3.7811	2.5086	1.8613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.820	C1	C2	H6	119.364
C2	C1	Cl3	122.515	C2	C1	H4	125.868
Cl3	C1	H4	111.617	H5	C2	H6	117.816

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

using model chemistry: B3LYP/SDD

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	-0.248
2	C	-0.393
3	Cl	-0.066
4	H	0.252
5	H	0.236
6	H	0.218

	x	y	z	Total
	0.825	1.792	0.000	1.972
CHELPG
AIM
ESP

	x	y	z
x	5.349	1.644	-0.000
y	1.644	5.210	-0.000
z	-0.000	-0.000	1.644

<r²>	71.701
(<r²>)^1/2	8.468

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

using model chemistry: B3LYP/SDD

States and conformations

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