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	hartrees
Energy at 0K	-536.933692
Energy at 298.15K
HF Energy	-536.933692
Nuclear repulsion energy	89.128138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3445	3095	8.43
2	A'	3427	3079	3.75
3	A'	3352	3012	1.02
4	A'	1842	1655	44.80
5	A'	1543	1387	10.38
6	A'	1431	1286	16.73
7	A'	1144	1028	17.03
8	A'	775	696	48.95
9	A'	431	387	0.38
10	A"	1093	982	39.26
11	A"	1078	968	37.73
12	A"	697	626	11.06

Atom	x (Å)	y (Å)
C1	0.000	0.760
C2	1.281	1.041
Cl3	-0.621	-0.862
H4	-0.774	1.501
H5	2.038	0.280
H6	1.599	2.068

	C1	C2	Cl3	H4	H5	H6
C1		1.3115	1.7370	1.0713	2.0940	2.0655
C2	1.3115		2.6907	2.1057	1.0737	1.0745
Cl3	1.7370	2.6907		2.3681	2.8939	3.6758
H4	1.0713	2.1057	2.3681		3.0657	2.4396
H5	2.0940	1.0737	2.8939	3.0657		1.8408
H6	2.0655	1.0745	3.6758	2.4396	1.8408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.469	C1	C2	H6	119.586
C2	C1	Cl3	123.316	C2	C1	H4	123.875
Cl3	C1	H4	112.809	H5	C2	H6	117.945

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

using model chemistry: HF/6-31G*

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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	x	y	Total
	0.810	1.666	1.852
CHELPG	0.814	1.711	1.895
AIM	-0.488	-0.420	0.644
ESP	0.792	1.718	1.892

Number	Element	Mulliken
1	C	-0.253
2	C	-0.352
3	Cl	-0.040
4	H	0.234
5	H	0.210
6	H	0.200

	x	y	z
x	5.645	1.418	0.000
y	1.418	5.159	0.000
z	0.000	0.000	1.966

<r²>	68.223
(<r²>)^1/2	8.260

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

using model chemistry: HF/6-31G*

States and conformations

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