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	hartrees
Energy at 0K	-155.691339
Energy at 298.15K
HF Energy	-154.971407
Nuclear repulsion energy	104.752889

Atom	x (Å)	y (Å)	z (Å)
C1	0.108	0.729	0.560
C2	-0.108	-0.729	0.560
C3	-0.108	1.529	-0.496
C4	0.108	-1.529	-0.496
H5	0.449	1.169	1.492
H6	-0.449	-1.169	1.492
H7	0.087	2.592	-0.444
H8	-0.498	1.136	-1.428
H9	-0.087	-2.592	-0.444
H10	0.498	-1.136	-1.428

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4739	1.3424	2.4927	1.0859	2.1869	2.1164	2.1176	3.4750	2.7532
C2	1.4739		2.4927	1.3424	2.1869	1.0859	3.4750	2.7532	2.1164	2.1176
C3	1.3424	2.4927		3.0658	2.0962	3.3689	1.0824	1.0840	4.1218	2.8873
C4	2.4927	1.3424	3.0658		3.3689	2.0962	4.1218	2.8873	1.0824	1.0840
H5	1.0859	2.1869	2.0962	3.3689		2.5047	2.4297	3.0702	4.2642	3.7205
H6	2.1869	1.0859	3.3689	2.0962	2.5047		4.2642	3.7205	2.4297	3.0702
H7	2.1164	3.4750	1.0824	4.1218	2.4297	4.2642		1.8531	5.1877	3.8776
H8	2.1176	2.7532	1.0840	2.8873	3.0702	3.7205	1.8531		3.8776	2.4800
H9	3.4750	2.1164	4.1218	1.0824	4.2642	2.4297	5.1877	3.8776		1.8531
H10	2.7532	2.1176	2.8873	1.0840	3.7205	3.0702	3.8776	2.4800	1.8531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.461	C1	C2	H6	116.552
C1	C3	H7	121.200	C1	C3	H8	121.190
C2	C1	C3	124.461	C2	C1	H5	116.552
C2	C4	H9	121.200	C2	C4	H10	121.190
C3	C1	H5	118.977	C4	C2	H6	118.977
H7	C3	H8	117.605	H9	C4	H10	117.605

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

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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