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: CCSD(T)/aug-cc-pVTZ

States and conformations

Geometric Data calculated at CCSD(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	2.496	1.249	0.000
Cl5	-1.191	-1.483	0.000
H6	-1.904	0.571	0.884
H7	-1.904	0.571	-0.884
H8	-0.092	2.105	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		1.5009	2.5424	3.9322	1.7964	1.0908	1.0908	2.1775	2.7767	4.1490	4.5617	4.5617
C2	1.5009		1.3369	2.5068	2.7713	2.1469	2.1469	1.0896	2.0890	2.6483	3.2220	3.2220
C3	2.5424	1.3369		1.5020	3.0950	3.2447	3.2447	2.0987	1.0861	2.1556	2.1486	2.1486
C4	3.9322	2.5068	1.5020		4.5885	4.5394	4.5394	2.7261	2.2211	1.0921	1.0941	1.0941
Cl5	1.7964	2.7713	3.0950	4.5885		2.3474	2.3474	3.7527	2.6313	5.1681	5.0370	5.0370
H6	1.0908	2.1469	3.2447	4.5394	2.3474		1.7685	2.5340	3.5263	4.6444	5.0226	5.3234
H7	1.0908	2.1469	3.2447	4.5394	2.3474	1.7685		2.5340	3.5263	4.6444	5.3234	5.0226
H8	2.1775	1.0896	2.0987	2.7261	3.7527	2.5340	2.5340		3.0574	2.4064	3.4882	3.4882
H9	2.7767	2.0890	1.0861	2.2211	2.6313	3.5263	3.5263	3.0574		3.1118	2.5828	2.5828
H10	4.1490	2.6483	2.1556	1.0921	5.1681	4.6444	4.6444	2.4064	3.1118		1.7731	1.7731
H11	4.5617	3.2220	2.1486	1.0941	5.0370	5.0226	5.3234	3.4882	2.5828	1.7731		1.7596
H12	4.5617	3.2220	2.1486	1.0941	5.0370	5.3234	5.0226	3.4882	2.5828	1.7731	1.7596

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	127.154		C1	C2	H8	113.447
C2	C1	Cl5	114.078		C2	C1	H6	110.869
C2	C1	H7	110.869		C2	C3	C4	123.914
C2	C3	H9	118.762		C3	C2	H8	119.399
C3	C4	H10	111.411		C3	C4	H11	110.724
C3	C4	H12	110.724		C4	C3	H9	117.325
Cl5	C1	H6	106.197		Cl5	C1	H7	106.197
H6	C1	H7	108.317		H10	C4	H11	108.392
H10	C4	H12	108.392		H11	C4	H12	107.050