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	hartrees
Energy at 0K	-537.898851
Energy at 298.15K	-537.901525
Nuclear repulsion energy	87.910858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3180	1.26
2	A'	3140	3122	4.04
3	A'	3092	3074	0.15
4	A'	1626	1616	59.78
5	A'	1333	1325	6.26
6	A'	1240	1233	9.69
7	A'	994	988	19.93
8	A'	701	697	40.51
9	A'	387	384	0.35
10	A"	930	925	33.47
11	A"	858	853	23.93
12	A"	612	609	10.25

Atom	x (Å)	y (Å)
C1	0.000	0.764
C2	1.308	1.046
Cl3	-0.633	-0.867
H4	-0.796	1.522
H5	2.078	0.262
H6	1.628	2.099

	C1	C2	Cl3	H4	H5	H6
C1		1.3386	1.7492	1.0997	2.1376	2.1056
C2	1.3386		2.7258	2.1575	1.0988	1.0999
Cl3	1.7492	2.7258		2.3951	2.9365	3.7294
H4	1.0997	2.1575	2.3951		3.1381	2.4916
H5	2.1376	1.0988	2.9365	3.1381		1.8911
H6	2.1056	1.0999	3.7294	2.4916	1.8911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.250	C1	C2	H6	119.093
C2	C1	Cl3	123.407	C2	C1	H4	124.172
Cl3	C1	H4	112.421	H5	C2	H6	118.657

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.126
2	C	0.036
3	Cl	-0.061
4	H	0.062
5	H	0.043
6	H	0.046

	x	y	z	Total
	0.524	1.231	0.000	1.338
CHELPG
AIM
ESP

	x	y	z
x	5.956	1.526	0.000
y	1.526	5.814	0.000
z	0.000	0.000	2.228

<r²>	69.486
(<r²>)^1/2	8.336

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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