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	hartrees
Energy at 0K	-537.935788
Energy at 298.15K
HF Energy	-537.935788
Nuclear repulsion energy	88.579102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	390	387	0.19
2	A'	703	697	40.46
3	A'	1006	998	17.86
4	A'	1259	1249	8.48
5	A'	1357	1346	7.88
6	A'	1613	1600	65.50
7	A'	3083	3057	0.12
8	A'	3127	3101	3.32
9	A'	3175	3149	1.54
10	A"	621	616	14.31
11	A"	880	873	35.06
12	A"	942	934	29.84

Atom	x (Å)	y (Å)
C1	0.000	0.757
C2	1.299	1.039
Cl3	-0.629	-0.861
H4	-0.787	1.509
H5	2.066	0.266
H6	1.619	2.081

	C1	C2	Cl3	H4	H5	H6
C1		1.3297	1.7352	1.0892	2.1234	2.0920
C2	1.3297		2.7069	2.1389	1.0889	1.0899
Cl3	1.7352	2.7069		2.3751	2.9208	3.7024
H4	1.0892	2.1389	2.3751		3.1124	2.4737
H5	2.1234	1.0889	2.9208	3.1124		1.8694
H6	2.0920	1.0899	3.7024	2.4737	1.8694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.474	C1	C2	H6	119.344
C2	C1	Cl3	123.523	C2	C1	H4	124.021
Cl3	C1	H4	112.456	H5	C2	H6	118.182

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	-0.070
2	C	-0.111
3	Cl	-0.216
4	H	0.130
5	H	0.136
6	H	0.131

	x	y	z	Total
	0.557	1.236	0.000	1.356
CHELPG
AIM
ESP

	x	y	z
x	7.193	1.505	0.000
y	1.505	6.868	0.000
z	0.000	0.000	4.545

<r²>	69.027
(<r²>)^1/2	8.308

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

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

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