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	hartrees
Energy at 0K	-194.314052
Energy at 298.15K	-194.321143
HF Energy	-193.861901
Nuclear repulsion energy	155.515039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3021	13.61
2	A₁	3151	3015	21.18
3	A₁	3045	2913	48.30
4	A₁	2037	1949	8.69
5	A₁	1582	1513	0.19
6	A₁	1544	1478	0.78
7	A₁	1486	1422	0.64
8	A₁	1351	1292	10.50
9	A₁	1054	1008	6.83
10	A₁	735	703	0.00
11	A₁	358	343	0.13
12	A₂	3112	2978	0.00
13	A₂	1551	1484	0.00
14	A₂	1058	1012	0.00
15	A₂	642	614	0.00
16	A₂	159	152	0.00
17	B₁	3235	3095	11.99
18	B₁	3114	2980	55.15
19	B₁	1562	1495	15.52
20	B₁	1163	1112	0.09
21	B₁	1089	1042	0.05
22	B₁	454	434	1.27
23	B₁	228	218	4.76
24	B₁	162	155	0.72
25	B₂	3150	3014	20.91
26	B₂	3043	2911	21.95
27	B₂	1567	1499	5.68
28	B₂	1471	1407	4.82
29	B₂	1243	1190	5.43
30	B₂	1013	969	0.29
31	B₂	944	903	58.94
32	B₂	611	585	8.45
33	B₂	176	168	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.276
C2	0.000	0.000	0.947
H3	-0.925	0.000	2.853
H4	0.925	0.000	2.853
C5	0.000	0.000	-0.382
C6	0.000	1.292	-1.193
C7	0.000	-1.292	-1.193
H8	0.000	2.172	-0.536
H9	0.000	-2.172	-0.536
H10	0.889	1.339	-1.841
H11	-0.889	1.339	-1.841
H12	-0.889	-1.339	-1.841
H13	0.889	-1.339	-1.841

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3281	1.0906	1.0906	2.6578	3.7014	3.7014	3.5527	3.5527	4.4197	4.4197	4.4197	4.4197
C2	1.3281		2.1186	2.1186	1.3297	2.5003	2.5003	2.6301	2.6301	3.2190	3.2190	3.2190	3.2190
H3	1.0906	2.1186		1.8498	3.3653	4.3473	4.3473	4.1304	4.1304	5.2082	4.8824	4.8824	5.2082
H4	1.0906	2.1186	1.8498		3.3653	4.3473	4.3473	4.1304	4.1304	4.8824	5.2082	5.2082	4.8824
C5	2.6578	1.3297	3.3653	3.3653		1.5257	1.5257	2.1774	2.1774	2.1709	2.1709	2.1709	2.1709
C6	3.7014	2.5003	4.3473	4.3473	1.5257		2.5850	1.0978	3.5262	1.1012	1.1012	2.8525	2.8525
C7	3.7014	2.5003	4.3473	4.3473	1.5257	2.5850		3.5262	1.0978	2.8525	2.8525	1.1012	1.1012
H8	3.5527	2.6301	4.1304	4.1304	2.1774	1.0978	3.5262		4.3439	1.7855	1.7855	3.8501	3.8501
H9	3.5527	2.6301	4.1304	4.1304	2.1774	3.5262	1.0978	4.3439		3.8501	3.8501	1.7855	1.7855
H10	4.4197	3.2190	5.2082	4.8824	2.1709	1.1012	2.8525	1.7855	3.8501		1.7774	3.2146	2.6785
H11	4.4197	3.2190	4.8824	5.2082	2.1709	1.1012	2.8525	1.7855	3.8501	1.7774		2.6785	3.2146
H12	4.4197	3.2190	4.8824	5.2082	2.1709	2.8525	1.1012	3.8501	1.7855	3.2146	2.6785		1.7774
H13	4.4197	3.2190	5.2082	4.8824	2.1709	2.8525	1.1012	3.8501	1.7855	2.6785	3.2146	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.998
C2	C1	H4	121.998	C2	C5	C6	122.097
C2	C5	C7	122.097	H3	C1	H4	116.004
C5	C6	H8	111.141	C5	C6	H10	110.423
C5	C6	H11	110.423	C5	C7	H9	111.141
C5	C7	H12	110.423	C5	C7	H13	110.423
C6	C5	C7	115.807	H8	C6	H10	108.570
H8	C6	H11	108.570	H9	C7	H12	108.570
H9	C7	H13	108.570	H10	C6	H11	107.613
H12	C7	H13	107.613

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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