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	hartrees
Energy at 0K	-538.168722
Energy at 298.15K	-538.171480
Nuclear repulsion energy	88.770392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3134	2.65
2	A'	3265	3096	4.84
3	A'	3210	3044	0.05
4	A'	1713	1625	52.51
5	A'	1430	1356	7.89
6	A'	1329	1260	11.00
7	A'	1058	1003	21.22
8	A'	737	699	40.99
9	A'	404	383	0.26
10	A"	991	939	40.49
11	A"	929	881	35.11
12	A"	644	611	11.68

Atom	x (Å)	y (Å)
C1	0.000	0.757
C2	1.295	1.038
Cl3	-0.627	-0.860
H4	-0.782	1.507
H5	2.057	0.268
H6	1.615	2.074

	C1	C2	Cl3	H4	H5	H6
C1		1.3247	1.7348	1.0832	2.1143	2.0838
C2	1.3247		2.7012	2.1286	1.0837	1.0845
Cl3	1.7348	2.7012		2.3724	2.9114	3.6929
H4	1.0832	2.1286	2.3724		3.0974	2.4630
H5	2.1143	1.0837	2.9114	3.0974		1.8595
H6	2.0838	1.0845	3.6929	2.4630	1.8595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.468	C1	C2	H6	119.426
C2	C1	Cl3	123.427	C2	C1	H4	123.957
Cl3	C1	H4	112.616	H5	C2	H6	118.106

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

using model chemistry: mPW1PW91/6-31G*

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
1	C	-0.259
2	C	-0.345
3	Cl	-0.010
4	H	0.221
5	H	0.200
6	H	0.192

	x	y	z	Total
	0.675	1.451	0.000	1.600
CHELPG
AIM
ESP

<r²>	68.355
(<r²>)^1/2	8.268

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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