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	hartrees
Energy at 0K	-538.181366
Energy at 298.15K	-538.184120
Nuclear repulsion energy	88.918678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3137	2.93
2	A'	3262	3096	5.20
3	A'	3209	3046	0.05
4	A'	1716	1629	52.01
5	A'	1425	1353	7.79
6	A'	1325	1258	10.92
7	A'	1054	1000	20.99
8	A'	739	702	40.87
9	A'	400	380	0.26
10	A"	990	940	37.63
11	A"	926	879	34.07
12	A"	643	611	11.09

Atom	x (Å)	y (Å)
C1	0.000	0.755
C2	1.293	1.036
Cl3	-0.626	-0.858
H4	-0.779	1.506
H5	2.054	0.266
H6	1.613	2.071

	C1	C2	Cl3	H4	H5	H6
C1		1.3232	1.7309	1.0824	2.1112	2.0819
C2	1.3232		2.6968	2.1251	1.0828	1.0835
Cl3	1.7309	2.6968		2.3695	2.9060	3.6875
H4	1.0824	2.1251	2.3695		3.0928	2.4585
H5	2.1112	1.0828	2.9060	3.0928		1.8587
H6	2.0819	1.0835	3.6875	2.4585	1.8587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.362	C1	C2	H6	119.448
C2	C1	Cl3	123.471	C2	C1	H4	123.806
Cl3	C1	H4	112.722	H5	C2	H6	118.189

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

using model chemistry: B1B95/6-31G*

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	-0.248
2	C	-0.324
3	Cl	-0.012
4	H	0.212
5	H	0.190
6	H	0.182

	x	y	z	Total
	0.661	1.430	0.000	1.575
CHELPG
AIM
ESP

	x	y	z
x	5.607	1.429	0.000
y	1.429	5.375	0.000
z	0.000	0.000	2.012

<r²>	68.163
(<r²>)^1/2	8.256

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

using model chemistry: B1B95/6-31G*

States and conformations

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