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	hartrees
Energy at 0K	-538.091244
Energy at 298.15K	-538.093881
Nuclear repulsion energy	85.650440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3172	7.95
2	A'	3181	3157	0.87
3	A'	3097	3073	0.17
4	A'	1630	1617	53.65
5	A'	1405	1394	8.00
6	A'	1277	1267	22.39
7	A'	1021	1013	17.93
8	A'	615	610	46.96
9	A'	377	374	0.92
10	A"	946	939	71.09
11	A"	909	902	14.16
12	A"	610	606	12.50

Atom	x (Å)	y (Å)
C1	0.000	0.817
C2	1.304	1.110
Cl3	-0.630	-0.917
H4	-0.826	1.527
H5	2.086	0.348
H6	1.619	2.158

	C1	C2	Cl3	H4	H5	H6
C1		1.3366	1.8452	1.0890	2.1381	2.1018
C2	1.3366		2.8015	2.1707	1.0914	1.0941
Cl3	1.8452	2.8015		2.4520	2.9960	3.8094
H4	1.0890	2.1707	2.4520		3.1415	2.5250
H5	2.1381	1.0914	2.9960	3.1415		1.8687
H6	2.1018	1.0941	3.8094	2.5250	1.8687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	123.108	C1	C2	H6	119.360
C2	C1	Cl3	122.596	C2	C1	H4	126.692
Cl3	C1	H4	110.712	H5	C2	H6	117.531

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

using model chemistry: BLYP/6-31G

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	-0.258
2	C	-0.203
3	Cl	0.005
4	H	0.168
5	H	0.147
6	H	0.139

	x	y	z	Total
	0.848	1.853	0.000	2.038
CHELPG
AIM
ESP

<r²>	72.636
(<r²>)^1/2	8.523

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

using model chemistry: BLYP/6-31G

States and conformations

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