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	hartrees
Energy at 0K	-538.144726
Energy at 298.15K	-538.147471
Nuclear repulsion energy	88.685096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3133	4.85
2	A'	3217	3097	5.73
3	A'	3158	3041	0.51
4	A'	1681	1618	60.67
5	A'	1409	1356	8.61
6	A'	1316	1267	9.98
7	A'	1049	1010	23.16
8	A'	719	692	46.25
9	A'	402	387	0.09
10	A"	977	941	45.14
11	A"	910	877	40.13
12	A"	635	612	17.43

Atom	x (Å)	y (Å)
C1	0.000	0.759
C2	1.291	1.045
Cl3	-0.625	-0.864
H4	-0.787	1.503
H5	2.058	0.278
H6	1.607	2.083

	C1	C2	Cl3	H4	H5	H6
C1		1.3226	1.7390	1.0833	2.1133	2.0819
C2	1.3226		2.7046	2.1284	1.0842	1.0850
Cl3	1.7390	2.7046		2.3728	2.9156	3.6964
H4	1.0833	2.1284	2.3728		3.0975	2.4629
H5	2.1133	1.0842	2.9156	3.0975		1.8605
H6	2.0819	1.0850	3.6964	2.4629	1.8605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.509	C1	C2	H6	119.376
C2	C1	Cl3	123.541	C2	C1	H4	124.115
Cl3	C1	H4	112.344	H5	C2	H6	118.115

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

using model chemistry: B3PW91/6-311G*

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	-0.305
2	C	-0.401
3	Cl	-0.046
4	H	0.271
5	H	0.246
6	H	0.236

	x	y	z	Total
	0.698	1.446	0.000	1.605
CHELPG
AIM
ESP

<r²>	68.804
(<r²>)^1/2	8.295

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

using model chemistry: B3PW91/6-311G*

States and conformations

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