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	hartrees
Energy at 0K	-155.729515
Energy at 298.15K
HF Energy	-154.958226
Nuclear repulsion energy	102.805553

Atom	x (Å)	y (Å)	z (Å)
C1	-0.669	1.826	0.000
C2	0.000	0.707	0.000
C3	0.677	-0.406	0.000
C4	0.062	-1.775	0.000
H5	-0.954	2.307	0.924
H6	-0.954	2.307	-0.924
H7	1.757	-0.348	0.000
H8	-1.023	-1.711	0.000
H9	0.378	-2.334	-0.879
H10	0.378	-2.334	0.879

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3041	2.6066	3.6744	1.0797	1.0797	3.2575	3.5552	4.3795	4.3795
C2	1.3041		1.3025	2.4822	2.0796	2.0796	2.0492	2.6254	3.1881	3.1881
C3	2.6066	1.3025		1.5003	3.2977	3.2977	1.0818	2.1430	2.1402	2.1402
C4	3.6744	2.4822	1.5003		4.3065	4.3065	2.2157	1.0868	1.0893	1.0893
H5	1.0797	2.0796	3.2977	4.3065		1.8474	3.9053	4.1236	5.1545	4.8290
H6	1.0797	2.0796	3.2977	4.3065	1.8474		3.9053	4.1236	4.8290	5.1545
H7	3.2575	2.0492	1.0818	2.2157	3.9053	3.9053		3.0963	2.5732	2.5732
H8	3.5552	2.6254	2.1430	1.0868	4.1236	4.1236	3.0963		1.7677	1.7677
H9	4.3795	3.1881	2.1402	1.0893	5.1545	4.8290	2.5732	1.7677		1.7589
H10	4.3795	3.1881	2.1402	1.0893	4.8290	5.1545	2.5732	1.7677	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.547	C2	C1	H5	121.184
C2	C1	H6	121.184	C2	C3	C4	124.501
C2	C3	H7	118.213	C3	C4	H8	110.845
C3	C4	H9	110.471	C3	C4	H10	110.471
C4	C3	H7	117.286	H5	C1	H6	117.632
H8	C4	H9	108.646	H8	C4	H10	108.646
H9	C4	H10	107.674

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

using model chemistry: CCSD=FULL/aug-cc-pVTZ

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: CCSD=FULL/aug-cc-pVTZ

States and conformations

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