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	hartrees
Energy at 0K	-538.190515
Energy at 298.15K	-538.193265
Nuclear repulsion energy	88.798256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3145	2.16
2	A'	3242	3101	4.35
3	A'	3187	3049	0.09
4	A'	1690	1616	66.19
5	A'	1403	1342	9.04
6	A'	1308	1251	9.98
7	A'	1041	996	23.21
8	A'	731	699	44.40
9	A'	399	382	0.20
10	A"	977	934	40.59
11	A"	923	883	42.39
12	A"	639	611	16.20

Atom	x (Å)	y (Å)
C1	0.000	0.756
C2	1.296	1.038
Cl3	-0.627	-0.859
H4	-0.781	1.506
H5	2.057	0.267
H6	1.612	2.075

	C1	C2	Cl3	H4	H5	H6
C1		1.3261	1.7328	1.0830	2.1141	2.0826
C2	1.3261		2.7014	2.1288	1.0833	1.0839
Cl3	1.7328	2.7014		2.3708	2.9106	3.6908
H4	1.0830	2.1288	2.3708		3.0965	2.4593
H5	2.1141	1.0833	2.9106	3.0965		1.8618
H6	2.0826	1.0839	3.6908	2.4593	1.8618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.348	C1	C2	H6	119.229
C2	C1	Cl3	123.492	C2	C1	H4	123.859
Cl3	C1	H4	112.648	H5	C2	H6	118.423

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

using model chemistry: B1B95/6-31+G**

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	-0.154
2	C	-0.362
3	Cl	-0.014
4	H	0.196
5	H	0.171
6	H	0.163

	x	y	z	Total
	0.640	1.400	0.000	1.539
CHELPG
AIM
ESP

	x	y	z
x	6.378	1.471	0.000
y	1.471	5.864	0.000
z	0.000	0.000	3.432

<r²>	68.652
(<r²>)^1/2	8.286

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

using model chemistry: B1B95/6-31+G**

States and conformations

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