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	hartrees
Energy at 0K	-155.367775
Energy at 298.15K	-155.361681
HF Energy	-154.899078
Nuclear repulsion energy	102.619907

Atom	x (Å)	y (Å)	z (Å)
C1	-0.687	1.819	0.000
C2	0.000	0.711	0.000
C3	0.684	-0.399	0.000
C4	0.075	-1.775	0.000
H5	-0.984	2.300	0.923
H6	-0.984	2.300	-0.923
H7	1.767	-0.338	0.000
H8	-1.012	-1.720	0.000
H9	0.392	-2.338	-0.880
H10	0.392	-2.338	0.880

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3041	2.6084	3.6747	1.0820	1.0820	3.2682	3.5546	4.3841	4.3841
C2	1.3041		1.3043	2.4877	2.0843	2.0843	2.0554	2.6338	3.1975	3.1975
C3	2.6084	1.3043		1.5049	3.3046	3.3046	1.0852	2.1498	2.1487	2.1487
C4	3.6747	2.4877	1.5049		4.3107	4.3107	2.2206	1.0882	1.0911	1.0911
H5	1.0820	2.0843	3.3046	4.3107		1.8460	3.9218	4.1252	5.1626	4.8378
H6	1.0820	2.0843	3.3046	4.3107	1.8460		3.9218	4.1252	4.8378	5.1626
H7	3.2682	2.0554	1.0852	2.2206	3.9218	3.9218		3.1042	2.5817	2.5817
H8	3.5546	2.6338	2.1498	1.0882	4.1252	4.1252	3.1042		1.7679	1.7679
H9	4.3841	3.1975	2.1487	1.0911	5.1626	4.8378	2.5817	1.7679		1.7593
H10	4.3841	3.1975	2.1487	1.0911	4.8378	5.1626	2.5817	1.7679	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.817	C2	C1	H5	121.457
C2	C1	H6	121.457	C2	C3	C4	124.489
C2	C3	H7	118.390	C3	C4	H8	110.982
C3	C4	H9	110.713	C3	C4	H10	110.713
C4	C3	H7	117.122	H5	C1	H6	117.085
H8	C4	H9	108.434	H8	C4	H10	108.434
H9	C4	H10	107.449

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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