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	hartrees
Energy at 0K	-538.195809
Energy at 298.15K	-538.198545
Nuclear repulsion energy	88.206607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3146	2.87
2	A'	3226	3110	4.23
3	A'	3169	3055	0.04
4	A'	1671	1611	65.11
5	A'	1408	1358	10.37
6	A'	1309	1262	11.72
7	A'	1042	1005	20.89
8	A'	706	680	47.72
9	A'	400	385	0.27
10	A"	971	936	43.92
11	A"	922	889	37.05
12	A"	634	611	16.32

Atom	x (Å)	y (Å)
C1	0.000	0.765
C2	1.298	1.052
Cl3	-0.628	-0.870
H4	-0.788	1.510
H5	2.065	0.285
H6	1.611	2.091

	C1	C2	Cl3	H4	H5	H6
C1		1.3296	1.7512	1.0842	2.1203	2.0869
C2	1.3296		2.7210	2.1356	1.0848	1.0856
Cl3	1.7512	2.7210		2.3850	2.9304	3.7126
H4	1.0842	2.1356	2.3850		3.1048	2.4683
H5	2.1203	1.0848	2.9304	3.1048		1.8629
H6	2.0869	1.0856	3.7126	2.4683	1.8629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.528	C1	C2	H6	119.215
C2	C1	Cl3	123.485	C2	C1	H4	124.133
Cl3	C1	H4	112.382	H5	C2	H6	118.258

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.117	-0.080
2	C	-0.342	-0.378
3	Cl	-0.031	-0.097
4	H	0.180	0.175
5	H	0.159	0.203
6	H	0.152	0.176

	x	y	z	Total
	0.660	1.442	0.000	1.586
CHELPG
AIM
ESP	0.649	1.517	0.000	1.650

	x	y	z
x	6.501	1.517	0.001
y	1.517	5.986	0.000
z	0.001	0.000	3.555

<r²>	69.573
(<r²>)^1/2	8.341

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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