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	hartrees
Energy at 0K	-155.755603
Energy at 298.15K
HF Energy	-154.972174
Nuclear repulsion energy	105.171645

Atom	x (Å)	y (Å)	z (Å)
C1	0.107	0.725	0.557
C2	-0.107	-0.725	0.557
C3	-0.107	1.525	-0.494
C4	0.107	-1.525	-0.494
H5	0.446	1.164	1.485
H6	-0.446	-1.164	1.485
H7	0.089	2.583	-0.440
H8	-0.494	1.133	-1.423
H9	-0.089	-2.583	-0.440
H10	0.494	-1.133	-1.423

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4667	1.3375	2.4834	1.0806	2.1761	2.1083	2.1088	3.4612	2.7430
C2	1.4667		2.4834	1.3375	2.1761	1.0806	3.4612	2.7430	2.1083	2.1088
C3	1.3375	2.4834		3.0568	2.0861	3.3550	1.0782	1.0795	4.1084	2.8791
C4	2.4834	1.3375	3.0568		3.3550	2.0861	4.1084	2.8791	1.0782	1.0795
H5	1.0806	2.1761	2.0861	3.3550		2.4922	2.4180	3.0559	4.2460	3.7056
H6	2.1761	1.0806	3.3550	2.0861	2.4922		4.2460	3.7056	2.4180	3.0559
H7	2.1083	3.4612	1.0782	4.1084	2.4180	4.2460		1.8464	5.1699	3.8660
H8	2.1088	2.7430	1.0795	2.8791	3.0559	3.7056	1.8464		3.8660	2.4730
H9	3.4612	2.1083	4.1084	1.0782	4.2460	2.4180	5.1699	3.8660		1.8464
H10	2.7430	2.1088	2.8791	1.0795	3.7056	3.0559	3.8660	2.4730	1.8464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.586	C1	C2	H6	116.542
C1	C3	H7	121.193	C1	C3	H8	121.125
C2	C1	C3	124.586	C2	C1	H5	116.542
C2	C4	H9	121.193	C2	C4	H10	121.125
C3	C1	H5	118.863	C4	C2	H6	118.863
H7	C3	H8	117.678	H9	C4	H10	117.678

All results from a given calculation for CH₂CHCHCH₂ (1,3-Butadiene)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	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 CH2CHCHCH2 (1,3-Butadiene)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂CHCHCH₂ (1,3-Butadiene)