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	hartrees
Energy at 0K	-537.350992
Energy at 298.15K	-537.353748
HF Energy	-536.932683
Nuclear repulsion energy	88.424462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3131	4.99
2	A'	3254	3098	5.66
3	A'	3195	3043	0.31
4	A'	1702	1621	37.37
5	A'	1445	1376	8.26
6	A'	1342	1278	10.24
7	A'	1073	1022	15.54
8	A'	745	709	32.22
9	A'	405	385	0.32
10	A"	982	936	42.36
11	A"	916	872	26.66
12	A"	634	603	9.29

Atom	x (Å)	y (Å)
C1	0.000	0.761
C2	1.306	1.038
Cl3	-0.633	-0.862
H4	-0.781	1.516
H5	2.068	0.263
H6	1.637	2.074

	C1	C2	Cl3	H4	H5	H6
C1		1.3350	1.7418	1.0864	2.1272	2.0987
C2	1.3350		2.7147	2.1406	1.0872	1.0876
Cl3	1.7418	2.7147		2.3827	2.9261	3.7112
H4	1.0864	2.1406	2.3827		3.1124	2.4812
H5	2.1272	1.0872	2.9261	3.1124		1.8618
H6	2.0987	1.0876	3.7112	2.4812	1.8618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.530	C1	C2	H6	119.714
C2	C1	Cl3	123.303	C2	C1	H4	123.951
Cl3	C1	H4	112.746	H5	C2	H6	117.756

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

using model chemistry: QCISD/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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All results from a given calculation for C2H3Cl (Ethene, chloro-)

using model chemistry: QCISD/6-31G*

States and conformations

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