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	hartrees
Energy at 0K	-538.160617
Energy at 298.15K	-538.163289
Nuclear repulsion energy	87.291850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3172	2.63
2	A'	3138	3132	3.48
3	A'	3080	3074	0.05
4	A'	1600	1597	66.09
5	A'	1354	1352	9.11
6	A'	1253	1251	12.12
7	A'	999	997	16.05
8	A'	668	667	47.09
9	A'	385	385	0.37
10	A"	925	923	43.28
11	A"	891	889	21.15
12	A"	612	611	13.30

Atom	x (Å)	y (Å)
C1	0.000	0.776
C2	1.309	1.064
Cl3	-0.633	-0.880
H4	-0.802	1.522
H5	2.084	0.289
H6	1.624	2.115

	C1	C2	Cl3	H4	H5	H6
C1		1.3402	1.7730	1.0957	2.1398	2.1049
C2	1.3402		2.7477	2.1605	1.0955	1.0971
Cl3	1.7730	2.7477		2.4081	2.9578	3.7502
H4	1.0957	2.1605	2.4081		3.1384	2.4982
H5	2.1398	1.0955	2.9578	3.1384		1.8820
H6	2.1049	1.0971	3.7502	2.4982	1.8820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.614	C1	C2	H6	119.120
C2	C1	Cl3	123.320	C2	C1	H4	124.683
Cl3	C1	H4	111.997	H5	C2	H6	118.266

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.550
2	C	1.152
3	Cl	-0.117
4	H	-0.583
5	H	-0.502
6	H	-0.500

	x	y	z	Total
	0.613	1.353	0.000	1.485
CHELPG
AIM
ESP

	x	y	z
x	7.370	1.557	0.000
y	1.557	7.132	0.000
z	0.000	0.000	4.591

<r²>	70.816
(<r²>)^1/2	8.415

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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