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	hartrees
Energy at 0K	-194.647764
Energy at 298.15K
HF Energy	-193.954752
Nuclear repulsion energy	152.062966

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.417
C2	0.000	1.318	0.417
C3	0.000	-1.318	0.417
C4	-0.882	2.165	-0.464
C5	0.882	-2.165	-0.464
H6	0.676	1.836	1.092
H7	-0.676	-1.836	1.092
H8	-1.524	2.809	0.139
H9	-0.281	2.809	-1.108
H10	-1.512	1.538	-1.092
H11	1.524	-2.809	0.139
H12	0.281	-2.809	-1.108
H13	1.512	-1.538	-1.092

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3181	1.3181	2.4977	2.4977	2.0696	2.0696	3.2075	3.2084	2.6330	3.2075	3.2084	2.6330
C2	1.3181		2.6363	1.5063	3.6989	1.0867	3.2957	2.1496	2.1505	2.1478	4.4079	4.4085	3.5671
C3	1.3181	2.6363		3.6989	1.5063	3.2957	1.0867	4.4079	4.4085	3.5671	2.1496	2.1505	2.1478
C4	2.4977	1.5063	3.6989		4.6744	2.2257	4.2975	1.0913	1.0913	1.0886	5.5572	5.1479	4.4539
C5	2.4977	3.6989	1.5063	4.6744		4.2975	2.2257	5.5572	5.1479	4.4539	1.0913	1.0913	1.0886
H6	2.0696	1.0867	3.2957	2.2257	4.2975		3.9129	2.5868	2.5883	3.1061	4.8168	5.1547	4.1061
H7	2.0696	3.2957	1.0867	4.2975	2.2257	3.9129		4.8168	5.1547	4.1061	2.5868	2.5883	3.1061
H8	3.2075	2.1496	4.4079	1.0913	5.5572	2.5868	4.8168		1.7606	1.7693	6.3908	6.0305	5.4435
H9	3.2084	2.1505	4.4085	1.0913	5.1479	2.5883	5.1547	1.7606		1.7696	6.0305	5.6458	4.7025
H10	2.6330	2.1478	3.5671	1.0886	4.4539	3.1061	4.1061	1.7693	1.7696		5.4435	4.7025	4.3144
H11	3.2075	4.4079	2.1496	5.5572	1.0913	4.8168	2.5868	6.3908	6.0305	5.4435		1.7606	1.7693
H12	3.2084	4.4085	2.1505	5.1479	1.0913	5.1547	2.5883	6.0305	5.6458	4.7025	1.7606		1.7696
H13	2.6330	3.5671	2.1478	4.4539	1.0886	4.1061	3.1061	5.4435	4.7025	4.3144	1.7693	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.201	C1	C2	H6	118.454
C1	C3	C5	124.201	C1	C3	H7	118.454
C2	C1	C3	179.963	C2	C4	H8	110.678
C2	C4	H9	110.751	C2	C4	H10	110.697
C3	C5	H11	110.678	C3	C5	H12	110.751
C3	C5	H13	110.697	C4	C2	H6	117.345
C5	C3	H7	117.345	H8	C4	H9	107.549
H8	C4	H10	108.523	H9	C4	H10	108.543
H11	C5	H12	107.549	H11	C5	H13	108.523
H12	C5	H13	108.543

All results from a given calculation for C₅H₈ (2,3-Pentadiene)

using model chemistry: MP2/6-31+G**

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 C5H8 (2,3-Pentadiene)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₅H₈ (2,3-Pentadiene)