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 CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.322	0.309	0.000
C2	0.000	1.020	0.000
C3	1.216	0.464	0.000
C4	2.497	1.249	0.000
Cl5	-1.191	-1.483	0.000
H6	-1.905	0.571	0.884
H7	-1.905	0.571	-0.884
H8	-0.091	2.106	0.000
H9	1.295	-0.620	0.000
H10	2.305	2.324	0.000
H11	3.100	1.005	0.880
H12	3.100	1.005	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5011	2.5427	3.9326	1.7968	1.0909	1.0909	2.1777	2.7771	4.1494	4.5621	4.5621
C2	1.5011		1.3371	2.5071	2.7717	2.1472	2.1472	1.0897	2.0893	2.6485	3.2223	3.2223
C3	2.5427	1.3371		1.5021	3.0954	3.2451	3.2451	2.0990	1.0862	2.1558	2.1487	2.1487
C4	3.9326	2.5071	1.5021		4.5889	4.5399	4.5399	2.7264	2.2213	1.0922	1.0942	1.0942
Cl5	1.7968	2.7717	3.0954	4.5889		2.3477	2.3477	3.7533	2.6315	5.1686	5.0373	5.0373
H6	1.0909	2.1472	3.2451	4.5399	2.3477		1.7687	2.5345	3.5268	4.6450	5.0232	5.3240
H7	1.0909	2.1472	3.2451	4.5399	2.3477	1.7687		2.5345	3.5268	4.6450	5.3240	5.0232
H8	2.1777	1.0897	2.0990	2.7264	3.7533	2.5345	2.5345		3.0578	2.4066	3.4885	3.4885
H9	2.7771	2.0893	1.0862	2.2213	2.6315	3.5268	3.5268	3.0578		3.1120	2.5829	2.5829
H10	4.1494	2.6485	2.1558	1.0922	5.1686	4.6450	4.6450	2.4066	3.1120		1.7732	1.7732
H11	4.5621	3.2223	2.1487	1.0942	5.0373	5.0232	5.3240	3.4885	2.5829	1.7732		1.7597
H12	4.5621	3.2223	2.1487	1.0942	5.0373	5.3240	5.0232	3.4885	2.5829	1.7732	1.7597

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.154		C1	C2	H8	113.449
C2	C1	Cl5	114.071		C2	C1	H6	110.878
C2	C1	H7	110.878		C2	C3	C4	123.914
C2	C3	H9	118.762		C3	C2	H8	119.397
C3	C4	H10	111.411		C3	C4	H11	110.722
C3	C4	H12	110.722		C4	C3	H9	117.324
Cl5	C1	H6	106.191		Cl5	C1	H7	106.191
H6	C1	H7	108.318		H10	C4	H11	108.394
H10	C4	H12	108.394		H11	C4	H12	107.051