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	hartrees
Energy at 0K	-537.304236
Energy at 298.15K	-537.307050
HF Energy	-536.933382
Nuclear repulsion energy	88.865164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3360	3111	4.19
2	A'	3327	3080	5.33
3	A'	3266	3024	0.11
4	A'	1761	1630	41.34
5	A'	1479	1369	8.02
6	A'	1374	1272	11.65
7	A'	1098	1017	16.79
8	A'	764	707	35.74
9	A'	415	384	0.31
10	A"	1025	949	42.60
11	A"	971	899	30.67
12	A"	660	611	10.09

Atom	x (Å)	y (Å)
C1	0.000	0.758
C2	1.294	1.035
Cl3	-0.627	-0.859
H4	-0.774	1.511
H5	2.051	0.263
H6	1.621	2.066

	C1	C2	Cl3	H4	H5	H6
C1		1.3233	1.7344	1.0798	2.1096	2.0822
C2	1.3233		2.6975	2.1224	1.0809	1.0813
Cl3	1.7344	2.6975		2.3744	2.9031	3.6884
H4	1.0798	2.1224	2.3744		3.0883	2.4580
H5	2.1096	1.0809	2.9031	3.0883		1.8535
H6	2.0822	1.0813	3.6884	2.4580	1.8535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.356	C1	C2	H6	119.631
C2	C1	Cl3	123.259	C2	C1	H4	123.738
Cl3	C1	H4	113.003	H5	C2	H6	118.013

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

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

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