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	hartrees
Energy at 0K	-537.002933
Energy at 298.15K	-537.005829
Nuclear repulsion energy	89.379055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3086	6.09
2	A'	3369	3067	3.56
3	A'	3298	3002	0.43
4	A'	1808	1646	52.86
5	A'	1521	1385	10.58
6	A'	1412	1285	13.44
7	A'	1131	1029	15.13
8	A'	764	696	48.11
9	A'	427	389	0.36
10	A"	1083	986	14.48
11	A"	1069	973	61.47
12	A"	694	632	12.64

Atom	x (Å)	y (Å)
C1	0.000	0.758
C2	1.278	1.037
Cl3	-0.619	-0.859
H4	-0.772	1.499
H5	2.031	0.274
H6	1.595	2.063

	C1	C2	Cl3	H4	H5	H6
C1		1.3080	1.7318	1.0697	2.0875	2.0601
C2	1.3080		2.6823	2.1008	1.0720	1.0730
Cl3	1.7318	2.6823		2.3634	2.8817	3.6655
H4	1.0697	2.1008	2.3634		3.0582	2.4322
H5	2.0875	1.0720	2.8817	3.0582		1.8408
H6	2.0601	1.0730	3.6655	2.4322	1.8408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.282	C1	C2	H6	119.489
C2	C1	Cl3	123.263	C2	C1	H4	123.830
Cl3	C1	H4	112.907	H5	C2	H6	118.229

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

using model chemistry: HF/cc-pV(T+d)Z

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	-0.050
2	C	-0.304
3	Cl	-0.143
4	H	0.178
5	H	0.162
6	H	0.156

	x	y	z	Total
	0.710	1.521	0.000	1.679
CHELPG
AIM
ESP

	x	y	z
x	6.320	1.435	0.000
y	1.435	5.757	0.000
z	0.000	0.000	3.183

<r²>	67.981
(<r²>)^1/2	8.245

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

using model chemistry: HF/cc-pV(T+d)Z

States and conformations

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