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	hartrees
Energy at 0K	-538.082068
Energy at 298.15K
HF Energy	-537.867148
Nuclear repulsion energy	88.998710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3270	1.50
2	A'	3232	3232	3.74
3	A'	3179	3179	0.03
4	A'	1664	1664	56.93
5	A'	1417	1417	9.55
6	A'	1313	1313	9.89
7	A'	1049	1049	14.52
8	A'	722	722	40.41
9	A'	400	400	0.26
10	A"	985	985	31.31
11	A"	935	935	32.80
12	A"	642	642	13.69

Atom	x (Å)	y (Å)
C1	0.000	0.757
C2	1.293	1.034
Cl3	-0.626	-0.858
H4	-0.773	1.507
H5	2.045	0.262
H6	1.611	2.065

	C1	C2	Cl3	H4	H5	H6
C1		1.3224	1.7317	1.0770	2.1038	2.0753
C2	1.3224		2.6949	2.1192	1.0778	1.0787
Cl3	1.7317	2.6949		2.3692	2.8962	3.6807
H4	1.0770	2.1192	2.3692		3.0804	2.4483
H5	2.1038	1.0778	2.8962	3.0804		1.8545
H6	2.0753	1.0787	3.6807	2.4483	1.8545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.118	C1	C2	H6	119.261
C2	C1	Cl3	123.308	C2	C1	H4	123.741
Cl3	C1	H4	112.950	H5	C2	H6	118.620

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

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	-0.221
2	C	-0.816
3	Cl	-0.172
4	H	0.435
5	H	0.421
6	H	0.353

	x	y	z	Total
	0.607	1.314	0.000	1.447
CHELPG
AIM
ESP

	x	y	z
x	7.046	1.414	0.000
y	1.414	6.733	0.000
z	0.000	0.000	4.537

<r²>	68.541
(<r²>)^1/2	8.279

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

States and conformations

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