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	hartrees
Energy at 0K	-155.370819
Energy at 298.15K	-155.364715
HF Energy	-154.899034
Nuclear repulsion energy	102.575884

Atom	x (Å)	y (Å)	z (Å)
C1	-0.688	1.821	0.000
C2	0.000	0.711	0.000
C3	0.684	-0.400	0.000
C4	0.075	-1.776	0.000
H5	-0.984	2.301	0.923
H6	-0.984	2.301	-0.923
H7	1.768	-0.339	0.000
H8	-1.012	-1.721	0.000
H9	0.392	-2.339	-0.880
H10	0.392	-2.339	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3050	2.6101	3.6767	1.0822	1.0822	3.2697	3.5568	4.3862	4.3862
C2	1.3050		1.3051	2.4888	2.0852	2.0852	2.0561	2.6351	3.1986	3.1986
C3	2.6101	1.3051		1.5052	3.3063	3.3063	1.0853	2.1504	2.1490	2.1490
C4	3.6767	2.4888	1.5052		4.3128	4.3128	2.2211	1.0884	1.0913	1.0913
H5	1.0822	2.0852	3.3063	4.3128		1.8464	3.9234	4.1276	5.1647	4.8400
H6	1.0822	2.0852	3.3063	4.3128	1.8464		3.9234	4.1276	4.8400	5.1647
H7	3.2697	2.0561	1.0853	2.2211	3.9234	3.9234		3.1050	2.5821	2.5821
H8	3.5568	2.6351	2.1504	1.0884	4.1276	4.1276	3.1050		1.7683	1.7683
H9	4.3862	3.1986	2.1490	1.0913	5.1647	4.8400	2.5821	1.7683		1.7596
H10	4.3862	3.1986	2.1490	1.0913	4.8400	5.1647	2.5821	1.7683	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.817	C2	C1	H5	121.455
C2	C1	H6	121.455	C2	C3	C4	124.498
C2	C3	H7	118.380	C3	C4	H8	110.997
C3	C4	H9	110.706	C3	C4	H10	110.706
C4	C3	H7	117.122	H5	C1	H6	117.090
H8	C4	H9	108.436	H8	C4	H10	108.436
H9	C4	H10	107.444

All results from a given calculation for CH₂CCHCH₃ (1,2-Butadiene)

using model chemistry: CISD/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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All results from a given calculation for CH2CCHCH3 (1,2-Butadiene)

using model chemistry: CISD/6-31G*

States and conformations

All results from a given calculation for CH₂CCHCH₃ (1,2-Butadiene)