Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)

using model chemistry: CID/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.277	1.866	0.000
C2	0.000	0.575	0.000
C3	1.364	0.053	0.000
C4	1.718	-1.219	0.000
Cl5	-1.291	-0.575	0.000
H6	0.525	2.580	0.000
H7	-1.285	2.232	0.000
H8	2.121	0.818	0.000
H9	2.756	-1.494	0.000
H10	0.995	-2.012	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3207	2.4458	3.6745	2.6428	1.0738	1.0718	2.6176	4.5267	4.0808
C2	1.3207		1.4606	2.4842	1.7284	2.0725	2.0971	2.1354	3.4459	2.7710
C3	2.4458	1.4606		1.3207	2.7282	2.6625	3.4301	1.0767	2.0809	2.0974
C4	3.6745	2.4842	1.3207		3.0771	3.9821	4.5750	2.0773	1.0734	1.0729
Cl5	2.6428	1.7284	2.7282	3.0771		3.6397	2.8071	3.6856	4.1496	2.6994
H6	1.0738	2.0725	2.6625	3.9821	3.6397		1.8425	2.3773	4.6447	4.6152
H7	1.0718	2.0971	3.4301	4.5750	2.8071	1.8425		3.6879	5.4965	4.8172
H8	2.6176	2.1354	1.0767	2.0773	3.6856	2.3773	3.6879		2.3980	3.0461
H9	4.5267	3.4459	2.0809	1.0734	4.1496	4.6447	5.4965	2.3980		1.8356
H10	4.0808	2.7710	2.0974	1.0729	2.6994	4.6152	4.8172	3.0461	1.8356

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	123.054		C1	C2	Cl5	119.565
C2	C1	H6	119.534		C2	C1	H7	122.108
C2	C3	C4	126.473		C2	C3	H8	113.762
C3	C2	Cl5	117.381		C3	C4	H9	120.376
C3	C4	H10	122.047		C4	C3	H8	119.765
H6	C1	H7	118.358		H9	C4	H10	117.577