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	hartrees
Energy at 0K	-535.471063
Energy at 298.15K	-535.473782
Nuclear repulsion energy	86.717472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3282	3154	2.00
2	A'	3266	3139	0.61
3	A'	3179	3056	0.50
4	A'	1695	1629	49.33
5	A'	1455	1398	7.22
6	A'	1305	1255	23.42
7	A'	1062	1021	17.83
8	A'	641	616	44.54
9	A'	390	375	0.79
10	A"	984	946	75.64
11	A"	977	939	34.02
12	A"	637	612	16.73

Atom	x (Å)	y (Å)
C1	0.000	0.817
C2	1.294	1.075
Cl3	-0.626	-0.899
H4	-0.807	1.536
H5	2.041	0.289
H6	1.639	2.105

	C1	C2	Cl3	H4	H5	H6
C1		1.3191	1.8267	1.0805	2.1079	2.0839
C2	1.3191		2.7530	2.1508	1.0840	1.0861
Cl3	1.8267	2.7530		2.4414	2.9189	3.7614
H4	1.0805	2.1508	2.4414		3.1087	2.5110
H5	2.1079	1.0840	2.9189	3.1087		1.8595
H6	2.0839	1.0861	3.7614	2.5110	1.8595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.299	C1	C2	H6	119.767
C2	C1	Cl3	121.280	C2	C1	H4	127.072
Cl3	C1	H4	111.648	H5	C2	H6	117.934

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

using model chemistry: B3PW91/3-21G

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	-0.426
2	C	-0.388
3	Cl	0.044
4	H	0.279
5	H	0.249
6	H	0.242

	x	y	z	Total
	0.957	1.930	0.000	2.154
CHELPG
AIM
ESP

<r²>	70.989
(<r²>)^1/2	8.425

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

using model chemistry: B3PW91/3-21G

States and conformations

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