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	hartrees
Energy at 0K	-538.225773
Energy at 298.15K	-538.228522
Nuclear repulsion energy	88.920887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3130	5.26
2	A'	3228	3094	6.07
3	A'	3169	3038	0.38
4	A'	1691	1621	59.76
5	A'	1409	1351	8.48
6	A'	1316	1262	10.10
7	A'	1048	1005	22.87
8	A'	726	696	45.97
9	A'	400	384	0.08
10	A"	981	940	43.23
11	A"	913	875	39.28
12	A"	637	610	16.69

Atom	x (Å)	y (Å)
C1	0.000	0.757
C2	1.289	1.040
Cl3	-0.624	-0.860
H4	-0.784	1.502
H5	2.051	0.271
H6	1.608	2.075

	C1	C2	Cl3	H4	H5	H6
C1		1.3199	1.7337	1.0813	2.1078	2.0788
C2	1.3199		2.6967	2.1240	1.0822	1.0829
Cl3	1.7337	2.6967		2.3676	2.9047	3.6874
H4	1.0813	2.1240	2.3676		3.0905	2.4593
H5	2.1078	1.0822	2.9047	3.0905		1.8574
H6	2.0788	1.0829	3.6874	2.4593	1.8574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.372	C1	C2	H6	119.473
C2	C1	Cl3	123.474	C2	C1	H4	124.091
Cl3	C1	H4	112.435	H5	C2	H6	118.155

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

using model chemistry: B1B95/6-311G*

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	-0.300
2	C	-0.396
3	Cl	-0.046
4	H	0.267
5	H	0.242
6	H	0.232

	x	y	z	Total
	0.693	1.443	0.000	1.601
CHELPG
AIM
ESP

	x	y	z
x	5.831	1.581	0.000
y	1.581	5.721	0.000
z	0.000	0.000	2.282

<r²>	68.462
(<r²>)^1/2	8.274

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

using model chemistry: B1B95/6-311G*

States and conformations

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