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	hartrees
Energy at 0K	-194.675528
Energy at 298.15K	-194.682509
HF Energy	-193.955305
Nuclear repulsion energy	157.174083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3033	18.32
2	A₁	3215	3019	5.91
3	A₁	3105	2916	50.57
4	A₁	2063	1937	15.39
5	A₁	1557	1462	0.16
6	A₁	1517	1425	2.55
7	A₁	1454	1366	0.74
8	A₁	1341	1259	13.53
9	A₁	1050	986	5.29
10	A₁	750	704	0.02
11	A₁	344	323	0.05
12	A₂	3184	2990	0.00
13	A₂	1517	1425	0.00
14	A₂	1025	963	0.00
15	A₂	629	590	0.00
16	A₂	150	141	0.00
17	B₁	3306	3105	2.56
18	B₁	3184	2990	37.40
19	B₁	1532	1439	16.53
20	B₁	1113	1046	0.85
21	B₁	1040	977	0.35
22	B₁	394	370	0.76
23	B₁	246	231	7.67
24	B₁	157	147	1.09
25	B₂	3229	3033	14.14
26	B₂	3103	2915	21.74
27	B₂	1533	1440	7.07
28	B₂	1438	1351	5.29
29	B₂	1257	1180	4.47
30	B₂	996	936	0.14
31	B₂	877	824	59.16
32	B₂	597	561	11.85
33	B₂	178	168	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.250
C2	0.000	0.000	0.934
H3	-0.924	0.000	2.812
H4	0.924	0.000	2.812
C5	0.000	0.000	-0.383
C6	0.000	1.283	-1.175
C7	0.000	-1.283	-1.175
H8	0.000	2.153	-0.523
H9	0.000	-2.153	-0.523
H10	0.880	1.328	-1.819
H11	-0.880	1.328	-1.819
H12	-0.880	-1.328	-1.819
H13	0.880	-1.328	-1.819

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3159	1.0820	1.0820	2.6325	3.6569	3.6569	3.5102	3.5102	4.3697	4.3697	4.3697	4.3697
C2	1.3159		2.0933	2.0933	1.3166	2.4682	2.4682	2.5993	2.5993	3.1808	3.1808	3.1808	3.1808
H3	1.0820	2.0933		1.8490	3.3258	4.2889	4.2889	4.0756	4.0756	5.1446	4.8181	4.8181	5.1446
H4	1.0820	2.0933	1.8490		3.3258	4.2889	4.2889	4.0756	4.0756	4.8181	5.1446	5.1446	4.8181
C5	2.6325	1.3166	3.3258	3.3258		1.5075	1.5075	2.1572	2.1572	2.1450	2.1450	2.1450	2.1450
C6	3.6569	2.4682	4.2889	4.2889	1.5075		2.5652	1.0871	3.4965	1.0913	1.0913	2.8293	2.8293
C7	3.6569	2.4682	4.2889	4.2889	1.5075	2.5652		3.4965	1.0871	2.8293	2.8293	1.0913	1.0913
H8	3.5102	2.5993	4.0756	4.0756	2.1572	1.0871	3.4965		4.3052	1.7702	1.7702	3.8170	3.8170
H9	3.5102	2.5993	4.0756	4.0756	2.1572	3.4965	1.0871	4.3052		3.8170	3.8170	1.7702	1.7702
H10	4.3697	3.1808	5.1446	4.8181	2.1450	1.0913	2.8293	1.7702	3.8170		1.7591	3.1859	2.6563
H11	4.3697	3.1808	4.8181	5.1446	2.1450	1.0913	2.8293	1.7702	3.8170	1.7591		2.6563	3.1859
H12	4.3697	3.1808	4.8181	5.1446	2.1450	2.8293	1.0913	3.8170	1.7702	3.1859	2.6563		1.7591
H13	4.3697	3.1808	5.1446	4.8181	2.1450	2.8293	1.0913	3.8170	1.7702	2.6563	3.1859	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.305
C2	C1	H4	121.305	C2	C5	C6	121.698
C2	C5	C7	121.698	H3	C1	H4	117.389
C5	C6	H8	111.458	C5	C6	H10	110.228
C5	C6	H11	110.228	C5	C7	H9	111.458
C5	C7	H12	110.228	C5	C7	H13	110.228
C6	C5	C7	116.604	H8	C6	H10	108.705
H8	C6	H11	108.705	H9	C7	H12	108.705
H9	C7	H13	108.705	H10	C6	H11	107.407
H12	C7	H13	107.407

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

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

States and conformations

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