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	hartrees
Energy at 0K	-538.138822
Energy at 298.15K	-538.141590
HF Energy	-538.138822
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3132	3.28
2	A'	3271	3102	4.89
3	A'	3205	3040	0.11
4	A'	1724	1635	50.91
5	A'	1437	1363	7.48
6	A'	1344	1275	11.23
7	A'	1067	1012	19.61
8	A'	735	698	41.48
9	A'	409	388	0.32
10	A"	997	945	42.10
11	A"	942	893	33.10
12	A"	641	608	11.94

Atom	x (Å)	y (Å)
C1	0.000	0.761
C2	1.296	1.042
Cl3	-0.627	-0.863
H4	-0.783	1.511
H5	2.060	0.271
H6	1.617	2.079

	C1	C2	Cl3	H4	H5	H6
C1		1.3255	1.7416	1.0845	2.1173	2.0859
C2	1.3255		2.7068	2.1314	1.0854	1.0858
Cl3	1.7416	2.7068		2.3796	2.9167	3.7006
H4	1.0845	2.1314	2.3796		3.1020	2.4669
H5	2.1173	1.0854	2.9167	3.1020		1.8613
H6	2.0859	1.0858	3.7006	2.4669	1.8613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.540	C1	C2	H6	119.445
C2	C1	Cl3	123.326	C2	C1	H4	124.046
Cl3	C1	H4	112.628	H5	C2	H6	118.015

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

using model chemistry: wB97X-D/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	-0.240
2	C	-0.342
3	Cl	-0.024
4	H	0.219
5	H	0.198
6	H	0.190

	x	y	z	Total
	0.709	1.519	0.000	1.676
CHELPG
AIM
ESP

	x	y	z
x	5.638	1.423	0.000
y	1.423	5.365	0.000
z	0.000	0.000	2.009

<r²>	68.521
(<r²>)^1/2	8.278

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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