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	hartrees
Energy at 0K	-616.653042
Energy at 298.15K
Nuclear repulsion energy	198.219264

Atom	x (Å)	y (Å)	z (Å)
H1	0.301	-0.814	1.123
C2	0.422	0.009	0.419
H3	-0.626	1.279	-0.968
Cl4	-2.303	-0.199	-0.024
C5	-0.634	0.475	-0.243
H6	1.801	1.401	-0.458
H7	2.178	0.926	1.197
C8	1.816	0.543	0.231
H9	3.796	-0.107	-0.409
H10	2.864	-1.367	0.420
H11	2.462	-0.926	-1.249
C12	2.792	-0.527	-0.283

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0889	3.0997	2.9105	2.0977	3.1065	2.5604	2.2205	3.8809	2.7147	3.2102	2.8744
C2	1.0889		2.1529	2.7681	1.3309	2.1469	2.1290	1.5049	3.4766	2.8031	2.7957	2.5294
H3	3.0997	2.1529		2.4264	1.0823	2.4839	3.5605	2.8184	4.6684	4.5944	3.8047	3.9265
Cl4	2.9105	2.7681	2.4264		1.8129	4.4265	4.7786	4.1929	6.1121	5.3157	4.9732	5.1122
C5	2.0977	1.3309	1.0823	1.8129		2.6146	3.1919	2.4968	4.4720	4.0090	3.5442	3.5705
H6	3.1065	2.1469	2.4839	4.4265	2.6146		1.7621	1.0997	2.5013	3.0918	2.5447	2.1746
H7	2.5604	2.1290	3.5605	4.7786	3.1919	1.7621		1.1004	2.5037	2.5172	3.0815	2.1635
C8	2.2205	1.5049	2.8184	4.1929	2.4968	1.0997	1.1004		2.1808	2.1874	2.1835	1.5375
H9	3.8809	3.4766	4.6684	6.1121	4.4720	2.5013	2.5037	2.1808		1.7729	1.7767	1.0957
H10	2.7147	2.8031	4.5944	5.3157	4.0090	3.0918	2.5172	2.1874	1.7729		1.7721	1.0972
H11	3.2102	2.7957	3.8047	4.9732	3.5442	2.5447	3.0815	2.1835	1.7767	1.7721		1.0963
C12	2.8744	2.5294	3.9265	5.1122	3.5705	2.1746	2.1635	1.5375	1.0957	1.0972	1.0963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.869	H1	C2	C8	116.843
C2	C5	H3	125.973	C2	C5	Cl4	122.667
C2	C8	H6	110.053	C2	C8	H7	108.608
C2	C8	C12	112.481	H3	C5	Cl4	111.359
C5	C2	C8	123.277	H6	C8	H7	106.438
H6	C8	C12	109.986	H7	C8	C12	109.077
C8	C12	H9	110.713	C8	C12	H10	111.147
C8	C12	H11	110.887	H9	C12	H10	107.892
H9	C12	H11	108.295	H10	C12	H11	107.780

Number	Element	Mulliken
1	H	0.184
2	C	-0.027
3	H	0.210
4	Cl	0.025
5	C	-0.404
6	H	0.169
7	H	0.180
8	C	-0.367
9	H	0.166
10	H	0.165
11	H	0.173
12	C	-0.475

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)

using model chemistry: B3PW91/6-31G

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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	x	y	z	Total
	2.594	0.589	-0.056	2.661
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	242.747
(<r²>)^1/2	15.580

All results from a given calculation for CHClCHCH2CH3 ((E)-1-Chloro-1-butene)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)