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	hartrees
Energy at 0K	-538.204340
Energy at 298.15K	-538.207104
Nuclear repulsion energy	88.601991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3154	1.49
2	A'	3245	3110	3.78
3	A'	3185	3053	0.04
4	A'	1688	1618	64.29
5	A'	1396	1338	8.02
6	A'	1295	1241	10.65
7	A'	1035	992	18.16
8	A'	730	700	42.13
9	A'	400	384	0.28
10	A"	972	931	35.97
11	A"	940	901	32.39
12	A"	639	612	13.72

Atom	x (Å)	y (Å)
C1	0.000	0.760
C2	1.298	1.037
Cl3	-0.628	-0.861
H4	-0.786	1.512
H5	2.059	0.259
H6	1.621	2.077

	C1	C2	Cl3	H4	H5	H6
C1		1.3271	1.7382	1.0880	2.1188	2.0879
C2	1.3271		2.7037	2.1379	1.0878	1.0888
Cl3	1.7382	2.7037		2.3777	2.9111	3.6992
H4	1.0880	2.1379	2.3777		3.1088	2.4724
H5	2.1188	1.0878	2.9111	3.1088		1.8694
H6	2.0879	1.0888	3.6992	2.4724	1.8694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.353	C1	C2	H6	119.265
C2	C1	Cl3	123.219	C2	C1	H4	124.262
Cl3	C1	H4	112.519	H5	C2	H6	118.382

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.292
2	C	0.783
3	Cl	-0.174
4	H	-0.343
5	H	-0.273
6	H	-0.285

	x	y	z	Total
	0.636	1.368	0.000	1.508
CHELPG
AIM
ESP

	x	y	z
x	7.002	1.431	0.000
y	1.431	6.627	0.000
z	0.000	0.000	4.400

<r²>	68.823
(<r²>)^1/2	8.296

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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