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	hartrees
Energy at 0K	-194.684266
Energy at 298.15K
HF Energy	-193.950287
Nuclear repulsion energy	157.196805

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.247
C2	0.000	0.000	0.934
H3	-0.922	0.000	2.813
H4	0.922	0.000	2.813
C5	0.000	0.000	-0.380
C6	0.000	1.285	-1.176
C7	0.000	-1.285	-1.176
H8	0.000	2.154	-0.523
H9	0.000	-2.154	-0.523
H10	0.879	1.334	-1.820
H11	-0.879	1.334	-1.820
H12	-0.879	-1.334	-1.820
H13	0.879	-1.334	-1.820

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3130	1.0816	1.0816	2.6277	3.6563	3.6563	3.5088	3.5088	4.3698	4.3698	4.3698	4.3698
C2	1.3130		2.0928	2.0928	1.3147	2.4706	2.4706	2.6005	2.6005	3.1840	3.1840	3.1840	3.1840
H3	1.0816	2.0928		1.8436	3.3239	4.2909	4.2909	4.0763	4.0763	5.1468	4.8215	4.8215	5.1468
H4	1.0816	2.0928	1.8436		3.3239	4.2909	4.2909	4.0763	4.0763	4.8215	5.1468	5.1468	4.8215
C5	2.6277	1.3147	3.3239	3.3239		1.5114	1.5114	2.1588	2.1588	2.1504	2.1504	2.1504	2.1504
C6	3.6563	2.4706	4.2909	4.2909	1.5114		2.5706	1.0869	3.5008	1.0912	1.0912	2.8367	2.8367
C7	3.6563	2.4706	4.2909	4.2909	1.5114	2.5706		3.5008	1.0869	2.8367	2.8367	1.0912	1.0912
H8	3.5088	2.6005	4.0763	4.0763	2.1588	1.0869	3.5008		4.3082	1.7692	1.7692	3.8237	3.8237
H9	3.5088	2.6005	4.0763	4.0763	2.1588	3.5008	1.0869	4.3082		3.8237	3.8237	1.7692	1.7692
H10	4.3698	3.1840	5.1468	4.8215	2.1504	1.0912	2.8367	1.7692	3.8237		1.7586	3.1948	2.6672
H11	4.3698	3.1840	4.8215	5.1468	2.1504	1.0912	2.8367	1.7692	3.8237	1.7586		2.6672	3.1948
H12	4.3698	3.1840	4.8215	5.1468	2.1504	2.8367	1.0912	3.8237	1.7692	3.1948	2.6672		1.7586
H13	4.3698	3.1840	5.1468	4.8215	2.1504	2.8367	1.0912	3.8237	1.7692	2.6672	3.1948	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.544
C2	C1	H4	121.544	C2	C5	C6	121.746
C2	C5	C7	121.746	H3	C1	H4	116.912
C5	C6	H8	111.320	C5	C6	H10	110.388
C5	C6	H11	110.388	C5	C7	H9	111.320
C5	C7	H12	110.388	C5	C7	H13	110.388
C6	C5	C7	116.507	H8	C6	H10	108.631
H8	C6	H11	108.631	H9	C7	H12	108.631
H9	C7	H13	108.631	H10	C6	H11	107.371
H12	C7	H13	107.371

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

using model chemistry: MP3/6-31+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 (1,2-Butadiene, 3-methyl-)

using model chemistry: MP3/6-31+G**

States and conformations

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