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	hartrees
Energy at 0K	-92.917339
Energy at 298.15K	-92.920024
Nuclear repulsion energy	52.117066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3163	10.96
2	A'	3265	3139	3.54
3	A'	3173	3050	0.13
4	A'	1659	1595	59.91
5	A'	1421	1366	8.02
6	A'	1294	1244	16.32
7	A'	1045	1004	25.01
8	A'	646	621	40.83
9	A'	383	368	0.92
10	A"	980	942	129.07
11	A"	959	922	0.08
12	A"	620	596	17.32

Atom	x (Å)	y (Å)
C1	0.000	0.804
C2	1.309	1.084
Cl3	-0.633	-0.900
H4	-0.806	1.529
H5	2.075	0.315
H6	1.632	2.123

	C1	C2	Cl3	H4	H5	H6
C1		1.3389	1.8181	1.0834	2.1321	2.0987
C2	1.3389		2.7766	2.1611	1.0853	1.0881
Cl3	1.8181	2.7766		2.4348	2.9683	3.7779
H4	1.0834	2.1611	2.4348		3.1260	2.5096
H5	2.1321	1.0853	2.9683	3.1260		1.8613
H6	2.0987	1.0881	3.7779	2.5096	1.8613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.816	C1	C2	H6	119.349
C2	C1	Cl3	122.442	C2	C1	H4	125.972
Cl3	C1	H4	111.586	H5	C2	H6	117.835

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

using model chemistry: B3LYP/LANL2DZ

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	-0.235
2	C	-0.394
3	Cl	-0.077
4	H	0.248
5	H	0.237
6	H	0.220

	x	y	z	Total
	0.870	1.855	0.000	2.049
CHELPG
AIM
ESP

	x	y	z
x	5.199	1.653	-0.000
y	1.653	5.128	0.000
z	-0.000	0.000	1.474

<r²>	59.024
(<r²>)^1/2	7.683

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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