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	hartrees
Energy at 0K	-538.195804
Energy at 298.15K	-538.198538
Nuclear repulsion energy	88.210525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3142	2.90
2	A'	3227	3106	4.11
3	A'	3168	3050	0.03
4	A'	1672	1609	65.18
5	A'	1408	1356	10.31
6	A'	1308	1260	11.93
7	A'	1042	1003	20.90
8	A'	706	680	47.76
9	A'	399	384	0.26
10	A"	970	933	44.55
11	A"	921	887	36.57
12	A"	632	609	16.35

Atom	x (Å)	y (Å)
C1	0.000	0.765
C2	1.298	1.051
Cl3	-0.628	-0.870
H4	-0.787	1.510
H5	2.064	0.283
H6	1.612	2.090

	C1	C2	Cl3	H4	H5	H6
C1		1.3293	1.7515	1.0840	2.1198	2.0870
C2	1.3293		2.7204	2.1356	1.0847	1.0856
Cl3	1.7515	2.7204		2.3852	2.9289	3.7124
H4	1.0840	2.1356	2.3852		3.1045	2.4690
H5	2.1198	1.0847	2.9289	3.1045		1.8626
H6	2.0870	1.0856	3.7124	2.4690	1.8626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.517	C1	C2	H6	119.240
C2	C1	Cl3	123.431	C2	C1	H4	124.178
Cl3	C1	H4	112.391	H5	C2	H6	118.243

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

using model chemistry: B3LYPultrafine/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
1	C	-0.117
2	C	-0.342
3	Cl	-0.032
4	H	0.180
5	H	0.159
6	H	0.152

	x	y	z	Total
	0.662	1.443	0.000	1.588
CHELPG
AIM
ESP

	x	y	z
x	6.497	1.513	-0.001
y	1.513	5.988	-0.003
z	-0.001	-0.003	3.557

<r²>	69.560
(<r²>)^1/2	8.340

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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