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	hartrees
Energy at 0K	-538.256866
Energy at 298.15K	-538.259618
Nuclear repulsion energy	88.641252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3133	2.59
2	A'	3206	3099	3.75
3	A'	3150	3045	0.06
4	A'	1666	1611	57.57
5	A'	1409	1362	8.93
6	A'	1306	1263	11.12
7	A'	1044	1009	15.93
8	A'	702	679	44.12
9	A'	399	386	0.34
10	A"	980	947	30.18
11	A"	934	903	35.96
12	A"	638	617	12.30

Atom	x (Å)	y (Å)
C1	0.000	0.762
C2	1.289	1.049
Cl3	-0.624	-0.867
H4	-0.785	1.503
H5	2.051	0.283
H6	1.603	2.083

	C1	C2	Cl3	H4	H5	H6
C1		1.3201	1.7446	1.0795	2.1064	2.0770
C2	1.3201		2.7067	2.1230	1.0804	1.0814
Cl3	1.7446	2.7067		2.3758	2.9116	3.6961
H4	1.0795	2.1230	2.3758		3.0876	2.4573
H5	2.1064	1.0804	2.9116	3.0876		1.8551
H6	2.0770	1.0814	3.6961	2.4573	1.8551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.374	C1	C2	H6	119.408
C2	C1	Cl3	123.464	C2	C1	H4	124.137
Cl3	C1	H4	112.399	H5	C2	H6	118.218

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

using model chemistry: B3LYP/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	ESP
1	C	-0.055	-0.095
2	C	-0.247	-0.345
3	Cl	-0.098	-0.085
4	H	0.141	0.172
5	H	0.133	0.187
6	H	0.127	0.165

	x	y	z	Total
	0.595	1.351	0.000	1.476
CHELPG
AIM
ESP	0.588	1.418	0.000	1.535

	x	y	z
x	6.410	1.483	-0.000
y	1.483	6.186	0.000
z	-0.000	0.000	3.182

<r²>	68.871
(<r²>)^1/2	8.299

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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