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	hartrees
Energy at 0K	-537.872141
Energy at 298.15K	-537.874814
HF Energy	-537.872141
Nuclear repulsion energy	88.040624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3153	3.12
2	A'	3159	3107	5.31
3	A'	3113	3062	0.10
4	A'	1640	1613	55.84
5	A'	1376	1354	7.73
6	A'	1280	1259	10.53
7	A'	1016	999	21.35
8	A'	705	693	40.82
9	A'	389	383	0.27
10	A"	941	926	39.75
11	A"	858	844	30.20
12	A"	616	606	11.07

Atom	x (Å)	y (Å)
C1	0.000	0.763
C2	1.306	1.047
Cl3	-0.632	-0.867
H4	-0.791	1.517
H5	2.077	0.273
H6	1.625	2.094

	C1	C2	Cl3	H4	H5	H6
C1		1.3365	1.7480	1.0931	2.1337	2.1006
C2	1.3365		2.7243	2.1489	1.0929	1.0939
Cl3	1.7480	2.7243		2.3892	2.9390	3.7231
H4	1.0931	2.1489	2.3892		3.1261	2.4841
H5	2.1337	1.0929	2.9390	3.1261		1.8763
H6	2.1006	1.0939	3.7231	2.4841	1.8763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.550	C1	C2	H6	119.268
C2	C1	Cl3	123.509	C2	C1	H4	124.066
Cl3	C1	H4	112.425	H5	C2	H6	118.182

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

using model chemistry: PBEPBEultrafine/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	-0.238
2	C	-0.309
3	Cl	-0.005
4	H	0.199
5	H	0.179
6	H	0.173

	x	y	z	Total
	0.617	1.373	0.000	1.505
CHELPG
AIM
ESP

	x	y	z
x	5.734	1.512	-0.001
y	1.512	5.607	-0.006
z	-0.001	-0.006	2.040

<r²>	69.297
(<r²>)^1/2	8.324

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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