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	hartrees
Energy at 0K	-194.670009
Energy at 298.15K
HF Energy	-193.976152
Nuclear repulsion energy	160.265095

Atom	x (Å)	y (Å)	z (Å)
C1	-0.589	1.738	0.000
C2	0.000	0.523	0.000
C3	-0.830	-0.685	0.000
C4	-0.364	-1.949	0.000
C5	1.497	0.374	0.000
H6	-1.667	1.838	0.000
H7	-0.007	2.650	0.000
H8	-1.905	-0.525	0.000
H9	0.694	-2.173	0.000
H10	-1.043	-2.790	0.000
H11	1.981	1.349	0.000
H12	1.832	-0.177	0.880
H13	1.832	-0.177	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3503	2.4355	3.6945	2.4928	1.0827	1.0820	2.6182	4.1165	4.5510	2.5992	3.2107	3.2107
C2	1.3503		1.4663	2.4993	1.5043	2.1236	2.1266	2.1743	2.7843	3.4738	2.1459	2.1502	2.1502
C3	2.4355	1.4663		1.3474	2.5566	2.6590	3.4354	1.0863	2.1300	2.1155	3.4698	2.8498	2.8498
C4	3.6945	2.4993	1.3474		2.9764	4.0059	4.6132	2.0980	1.0814	1.0810	4.0468	2.9559	2.9559
C5	2.4928	1.5043	2.5566	2.9764		3.4868	2.7280	3.5183	2.6702	4.0574	1.0888	1.0914	1.0914
H6	1.0827	2.1236	2.6590	4.0059	3.4868		1.8484	2.3758	4.6550	4.6703	3.6807	4.1335	4.1335
H7	1.0820	2.1266	3.4354	4.6132	2.7280	1.8484		3.6995	4.8736	5.5379	2.3752	3.4858	3.4858
H8	2.6182	2.1743	1.0863	2.0980	3.5183	2.3758	3.6995		3.0770	2.4226	4.3139	3.8549	3.8549
H9	4.1165	2.7843	2.1300	1.0814	2.6702	4.6550	4.8736	3.0770		1.8440	3.7497	2.4602	2.4602
H10	4.5510	3.4738	2.1155	1.0810	4.0574	4.6703	5.5379	2.4226	1.8440		5.1262	3.9838	3.9838
H11	2.5992	2.1459	3.4698	4.0468	1.0888	3.6807	2.3752	4.3139	3.7497	5.1262		1.7684	1.7684
H12	3.2107	2.1502	2.8498	2.9559	1.0914	4.1335	3.4858	3.8549	2.4602	3.9838	1.7684		1.7604
H13	3.2107	2.1502	2.8498	2.9559	1.0914	4.1335	3.4858	3.8549	2.4602	3.9838	1.7684	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.644	C1	C2	C5	121.583
C2	C1	H6	121.183	C2	C1	H7	121.545
C2	C3	C4	125.269	C2	C3	H8	116.024
C2	C5	H11	110.674	C2	C5	H12	110.858
C2	C5	H13	110.858	C3	C2	C5	118.773
C3	C4	H9	122.184	C3	C4	H10	120.791
C4	C3	H8	118.707	H6	C1	H7	117.272
H9	C4	H10	117.025	H11	C5	H12	108.412
H11	C5	H13	108.412	H12	C5	H13	107.518

All results from a given calculation for C₅H₈ (1,3-Butadiene, 2-methyl-)

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 (1,3-Butadiene, 2-methyl-)

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

States and conformations

All results from a given calculation for C₅H₈ (1,3-Butadiene, 2-methyl-)