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	hartrees
Energy at 0K	-537.943440
Energy at 298.15K	-537.946129
Nuclear repulsion energy	88.393994

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3155	1.54
2	A'	3131	3111	3.35
3	A'	3084	3064	0.07
4	A'	1613	1603	66.44
5	A'	1356	1347	8.14
6	A'	1256	1248	9.44
7	A'	1003	997	17.29
8	A'	695	691	42.10
9	A'	386	384	0.25
10	A"	938	932	30.68
11	A"	878	873	33.56
12	A"	618	614	13.93

Atom	x (Å)	y (Å)
C1	0.000	0.761
C2	1.299	1.044
Cl3	-0.628	-0.865
H4	-0.790	1.510
H5	2.065	0.270
H6	1.617	2.087

	C1	C2	Cl3	H4	H5	H6
C1		1.3293	1.7428	1.0887	2.1225	2.0906
C2	1.3293		2.7125	2.1404	1.0889	1.0900
Cl3	1.7428	2.7125		2.3800	2.9227	3.7081
H4	1.0887	2.1404	2.3800		3.1127	2.4749
H5	2.1225	1.0889	2.9227	3.1127		1.8710
H6	2.0906	1.0900	3.7081	2.4749	1.8710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.414	C1	C2	H6	119.241
C2	C1	Cl3	123.432	C2	C1	H4	124.242
Cl3	C1	H4	112.325	H5	C2	H6	118.345

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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	-0.242
2	C	-0.678
3	Cl	-0.133
4	H	0.400
5	H	0.353
6	H	0.300

	x	y	z	Total
	0.569	1.263	0.000	1.385
CHELPG
AIM
ESP

	x	y	z
x	7.322	1.494	0.000
y	1.494	7.061	0.000
z	0.000	0.000	4.649

<r²>	69.242
(<r²>)^1/2	8.321

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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