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	hartrees
Energy at 0K	-538.185403
Energy at 298.15K	-538.188133
Nuclear repulsion energy	88.250834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3140	4.18
2	A'	3234	3106	5.32
3	A'	3180	3053	0.10
4	A'	1691	1624	50.44
5	A'	1424	1368	8.77
6	A'	1321	1269	12.92
7	A'	1051	1009	18.40
8	A'	710	681	43.77
9	A'	400	384	0.35
10	A"	980	941	38.16
11	A"	917	880	28.12
12	A"	635	610	10.12

Atom	x (Å)	y (Å)
C1	0.000	0.765
C2	1.296	1.051
Cl3	-0.628	-0.870
H4	-0.788	1.510
H5	2.064	0.284
H6	1.614	2.090

	C1	C2	Cl3	H4	H5	H6
C1		1.3275	1.7511	1.0844	2.1191	2.0875
C2	1.3275		2.7184	2.1343	1.0851	1.0861
Cl3	1.7511	2.7184		2.3853	2.9277	3.7121
H4	1.0844	2.1343	2.3853		3.1041	2.4703
H5	2.1191	1.0851	2.9277	3.1041		1.8613
H6	2.0875	1.0861	3.7121	2.4703	1.8613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.565	C1	C2	H6	119.405
C2	C1	Cl3	123.424	C2	C1	H4	124.171
Cl3	C1	H4	112.405	H5	C2	H6	118.030

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.207	-0.034	0.011	-0.104
2	C	-0.291	-0.299	-0.022	-0.329
3	Cl	-0.028	-0.115	-0.220	-0.092
4	H	0.190	0.143	0.092	0.177
5	H	0.172	0.165	0.073	0.184
6	H	0.164	0.141	0.066	0.164

	x	y	Total
	0.669	1.466	1.611
CHELPG	0.676	1.523	1.666
AIM	-0.294	-0.315	0.431
ESP	0.656	1.526	1.661

	x	y	z
x	5.647	1.466	-0.000
y	1.466	5.459	-0.000
z	-0.000	-0.000	2.010

<r²>	69.092
(<r²>)^1/2	8.312

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

using model chemistry: B3LYP/6-31G*

States and conformations

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