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	hartrees
Energy at 0K	-27.960379
Energy at 298.15K	-27.963042
Nuclear repulsion energy	32.717320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3168	17.60
2	A'	3242	3140	6.14
3	A'	3162	3063	1.48
4	A'	1658	1605	55.23
5	A'	1403	1358	7.52
6	A'	1275	1235	22.87
7	A'	1021	988	25.51
8	A'	652	632	44.15
9	A'	376	364	0.47
10	A"	964	934	144.32
11	A"	931	902	2.08
12	A"	612	593	21.61

Atom	x (Å)	y (Å)
C1	0.000	0.564
C2	1.339	0.315
Cl3	-1.237	-0.790
H4	-0.478	1.544
H5	1.751	-0.696
H6	2.032	1.164

	C1	C2	Cl3	H4	H5	H6
C1		1.3617	1.8342	1.0901	2.1574	2.1188
C2	1.3617		2.8027	2.1936	1.0918	1.0964
Cl3	1.8342	2.8027		2.4539	2.9896	3.8087
H4	1.0901	2.1936	2.4539		3.1602	2.5390
H5	2.1574	1.0918	2.9896	3.1602		1.8812
H6	2.1188	1.0964	3.8087	2.5390	1.8812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.742	C1	C2	H6	118.681
C2	C1	Cl3	121.863	C2	C1	H4	126.577
Cl3	C1	H4	111.559	H5	C2	H6	118.577

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

using model chemistry: B3LYP/CEP-31G

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	-0.308
2	C	-0.312
3	Cl	-0.072
4	H	0.273
5	H	0.245
6	H	0.174

	x	y	z	Total
	1.627	1.464	0.000	2.189
CHELPG
AIM
ESP

	x	y	z
x	6.831	1.305	0.005
y	1.305	4.190	0.001
z	0.005	0.001	1.625

<r²>	50.784
(<r²>)^1/2	7.126

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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