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	hartrees
Energy at 0K	-538.133867
Energy at 298.15K	-538.136536
Nuclear repulsion energy	87.765961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3161	3.39
2	A'	3141	3124	4.46
3	A'	3087	3070	0.07
4	A'	1611	1602	50.69
5	A'	1370	1363	7.02
6	A'	1263	1257	14.45
7	A'	1006	1001	15.13
8	A'	673	669	43.53
9	A'	384	382	0.40
10	A"	947	941	28.93
11	A"	876	872	20.49
12	A"	616	612	7.77

Atom	x (Å)	y (Å)
C1	0.000	0.771
C2	1.303	1.057
Cl3	-0.630	-0.875
H4	-0.799	1.511
H5	2.074	0.287
H6	1.623	2.101

	C1	C2	Cl3	H4	H5	H6
C1		1.3337	1.7628	1.0890	2.1294	2.0979
C2	1.3337		2.7331	2.1505	1.0895	1.0913
Cl3	1.7628	2.7331		2.3919	2.9430	3.7324
H4	1.0890	2.1505	2.3919		3.1227	2.4932
H5	2.1294	1.0895	2.9430	3.1227		1.8683
H6	2.0979	1.0913	3.7324	2.4932	1.8683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	122.655	C1	C2	H6	119.451
C2	C1	Cl3	123.327	C2	C1	H4	124.843
Cl3	C1	H4	111.830	H5	C2	H6	117.894

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.024
2	C	-0.248
3	Cl	-0.140
4	H	0.126
5	H	0.122
6	H	0.116

	x	y	z	Total
	0.604	1.381	0.000	1.507
CHELPG
AIM
ESP

	x	y	z
x	6.142	1.486	0.000
y	1.486	6.001	0.000
z	0.000	0.000	2.790

<r²>	69.697
(<r²>)^1/2	8.348

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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