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	hartrees
Energy at 0K	-537.381473
Energy at 298.15K	-537.384234
HF Energy	-536.941699
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3150	4.52
2	A'	3288	3109	5.59
3	A'	3231	3055	0.37
4	A'	1698	1605	45.52
5	A'	1449	1370	11.97
6	A'	1347	1273	9.72
7	A'	1075	1016	15.18
8	A'	745	704	34.93
9	A'	405	383	0.23
10	A"	982	928	46.72
11	A"	906	856	30.47
12	A"	627	592	12.97

Atom	x (Å)	y (Å)
C1	0.000	0.760
C2	1.306	1.036
Cl3	-0.633	-0.860
H4	-0.770	1.518
H5	2.059	0.260
H6	1.631	2.067

	C1	C2	Cl3	H4	H5	H6
C1		1.3351	1.7385	1.0803	2.1191	2.0903
C2	1.3351		2.7114	2.1310	1.0810	1.0812
Cl3	1.7385	2.7114		2.3814	2.9159	3.7000
H4	1.0803	2.1310	2.3814		3.0958	2.4625
H5	2.1191	1.0810	2.9159	3.0958		1.8567
H6	2.0903	1.0812	3.7000	2.4625	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.238	C1	C2	H6	119.413
C2	C1	Cl3	123.279	C2	C1	H4	123.492
Cl3	C1	H4	113.229	H5	C2	H6	118.350

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

using model chemistry: QCISD/6-31+G**

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/6-31+G**

States and conformations

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