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	hartrees
Energy at 0K	-538.110334
Energy at 298.15K	-538.113083
Nuclear repulsion energy	88.567083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3148	1.96
2	A'	3234	3105	3.99
3	A'	3180	3054	0.04
4	A'	1680	1613	67.43
5	A'	1405	1349	9.45
6	A'	1310	1257	9.84
7	A'	1043	1002	23.10
8	A'	725	696	44.98
9	A'	401	385	0.22
10	A"	974	935	43.42
11	A"	921	884	42.42
12	A"	638	612	16.60

Atom	x (Å)	y (Å)
C1	0.000	0.758
C2	1.298	1.043
Cl3	-0.628	-0.863
H4	-0.784	1.508
H5	2.063	0.273
H6	1.611	2.082

	C1	C2	Cl3	H4	H5	H6
C1		1.3288	1.7380	1.0849	2.1188	2.0859
C2	1.3288		2.7095	2.1328	1.0850	1.0856
Cl3	1.7380	2.7095		2.3759	2.9209	3.6999
H4	1.0849	2.1328	2.3759		3.1026	2.4628
H5	2.1188	1.0850	2.9209	3.1026		1.8644
H6	2.0859	1.0856	3.6999	2.4628	1.8644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.435	C1	C2	H6	119.177
C2	C1	Cl3	123.580	C2	C1	H4	123.852
Cl3	C1	H4	112.568	H5	C2	H6	118.388

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

using model chemistry: B3PW91/6-31+G**

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	-0.168
2	C	-0.378
3	Cl	-0.001
4	H	0.202
5	H	0.177
6	H	0.169

	x	y	z	Total
	0.647	1.410	0.000	1.551
CHELPG
AIM
ESP

<r²>	68.938
(<r²>)^1/2	8.303

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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