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	hartrees
Energy at 0K	-537.917968
Energy at 298.15K	-537.920646
Nuclear repulsion energy	88.154494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3145	5.29
2	A'	3137	3105	6.14
3	A'	3085	3053	0.49
4	A'	1626	1609	64.07
5	A'	1365	1351	8.32
6	A'	1276	1262	9.57
7	A'	1015	1004	23.17
8	A'	695	688	45.79
9	A'	392	387	0.10
10	A"	937	927	45.94
11	A"	855	846	35.86
12	A"	613	607	17.04

Atom	x (Å)	y (Å)
C1	0.000	0.763
C2	1.300	1.050
Cl3	-0.629	-0.868
H4	-0.794	1.511
H5	2.073	0.280
H6	1.617	2.096

	C1	C2	Cl3	H4	H5	H6
C1		1.3314	1.7482	1.0910	2.1285	2.0957
C2	1.3314		2.7209	2.1440	1.0916	1.0924
Cl3	1.7482	2.7209		2.3850	2.9360	3.7191
H4	1.0910	2.1440	2.3850		3.1202	2.4809
H5	2.1285	1.0916	2.9360	3.1202		1.8724
H6	2.0957	1.0924	3.7191	2.4809	1.8724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.608	C1	C2	H6	119.351
C2	C1	Cl3	123.575	C2	C1	H4	124.219
Cl3	C1	H4	112.206	H5	C2	H6	118.041

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

using model chemistry: PBEPBE/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
1	C	-0.300
2	C	-0.381
3	Cl	-0.037
4	H	0.260
5	H	0.233
6	H	0.226

	x	y	z	Total
	0.655	1.390	0.000	1.536
CHELPG
AIM
ESP

	x	y	z
x	5.987	1.667	0.000
y	1.667	5.976	0.000
z	0.000	0.000	2.318

<r²>	69.553
(<r²>)^1/2	8.340

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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