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	hartrees
Energy at 0K	-537.003111
Energy at 298.15K	-537.005994
HF Energy	-537.003111
Nuclear repulsion energy	89.281351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3391	3068	4.97
2	A'	3372	3050	2.96
3	A'	3299	2984	0.28
4	A'	1804	1632	57.85
5	A'	1521	1376	11.15
6	A'	1409	1275	13.99
7	A'	1128	1021	14.55
8	A'	761	689	49.39
9	A'	426	386	0.37
10	A"	1081	978	12.39
11	A"	1069	967	62.02
12	A"	692	626	14.52

Atom	x (Å)	y (Å)
C1	0.000	0.760
C2	1.278	1.039
Cl3	-0.619	-0.861
H4	-0.773	1.500
H5	2.031	0.277
H6	1.593	2.065

	C1	C2	Cl3	H4	H5	H6
C1		1.3080	1.7356	1.0696	2.0881	2.0592
C2	1.3080		2.6850	2.1016	1.0720	1.0729
Cl3	1.7356	2.6850		2.3661	2.8842	3.6681
H4	1.0696	2.1016	2.3661		3.0591	2.4324
H5	2.0881	1.0720	2.8842	3.0591		1.8409
H6	2.0592	1.0729	3.6681	2.4324	1.8409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.342	C1	C2	H6	119.410
C2	C1	Cl3	123.205	C2	C1	H4	123.935
Cl3	C1	H4	112.861	H5	C2	H6	118.248

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.643
2	C	-1.482
3	Cl	-0.361
4	H	1.058
5	H	0.663
6	H	0.765

	x	y	z	Total
	0.743	1.525	0.000	1.696
CHELPG
AIM
ESP

	x	y	z
x	6.923	1.369	0.000
y	1.369	6.363	0.000
z	0.000	0.000	4.399

<r²>	68.180
(<r²>)^1/2	8.257

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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