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	hartrees
Energy at 0K	-537.882407
Energy at 298.15K	-537.885090
Nuclear repulsion energy	88.326939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3166	1.62
2	A'	3149	3117	4.27
3	A'	3102	3070	0.15
4	A'	1625	1608	54.26
5	A'	1358	1344	6.18
6	A'	1256	1243	11.46
7	A'	1001	991	18.19
8	A'	705	698	39.03
9	A'	385	381	0.29
10	A"	945	935	28.45
11	A"	870	861	25.25
12	A"	619	613	8.87

Atom	x (Å)	y (Å)
C1	0.000	0.760
C2	1.303	1.041
Cl3	-0.631	-0.863
H4	-0.792	1.510
H5	2.070	0.265
H6	1.628	2.084

	C1	C2	Cl3	H4	H5	H6
C1		1.3333	1.7412	1.0913	2.1287	2.0981
C2	1.3333		2.7141	2.1476	1.0911	1.0923
Cl3	1.7412	2.7141		2.3788	2.9273	3.7129
H4	1.0913	2.1476	2.3788		3.1219	2.4870
H5	2.1287	1.0911	2.9273	3.1219		1.8722
H6	2.0981	1.0923	3.7129	2.4870	1.8722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.499	C1	C2	H6	119.434
C2	C1	Cl3	123.412	C2	C1	H4	124.391
Cl3	C1	H4	112.197	H5	C2	H6	118.067

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.030
2	C	-0.298
3	Cl	-0.113
4	H	0.152
5	H	0.147
6	H	0.142

	x	y	z	Total
	0.579	1.322	0.000	1.443
CHELPG
AIM
ESP

	x	y	z
x	6.140	1.463	0.000
y	1.463	5.944	0.000
z	0.000	0.000	2.814

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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