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	hartrees
Energy at 0K	-32.018988
Energy at 298.15K	-32.026272
Nuclear repulsion energy	84.696927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3322	2983	26.87
2	A₁	3316	2977	34.54
3	A₁	3214	2886	109.87
4	A₁	2225	1998	41.08
5	A₁	1640	1473	0.52
6	A₁	1595	1432	3.34
7	A₁	1552	1394	6.51
8	A₁	1413	1269	33.07
9	A₁	1109	996	4.76
10	A₁	777	697	0.00
11	A₁	354	318	0.01
12	A₂	3266	2932	0.00
13	A₂	1605	1441	0.00
14	A₂	1087	976	0.00
15	A₂	649	583	0.00
16	A₂	178	160	0.00
17	B₁	3399	3053	18.27
18	B₁	3269	2936	114.31
19	B₁	1619	1454	14.87
20	B₁	1193	1072	0.36
21	B₁	1085	974	3.07
22	B₁	448	402	0.02
23	B₁	276	248	8.78
24	B₁	190	170	1.88
25	B₂	3314	2976	34.76
26	B₂	3211	2883	33.91
27	B₂	1612	1448	3.69
28	B₂	1541	1384	0.29
29	B₂	1319	1185	7.09
30	B₂	1045	938	0.43
31	B₂	958	860	70.43
32	B₂	608	546	14.30
33	B₂	195	175	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.302
C2	0.000	0.000	0.970
H3	-0.929	0.000	2.859
H4	0.929	0.000	2.859
C5	0.000	0.000	-0.355
C6	0.000	1.302	-1.151
C7	0.000	-1.302	-1.151
H8	0.000	2.169	-0.496
H9	0.000	-2.169	-0.496
H10	0.881	1.350	-1.796
H11	-0.881	1.350	-1.796
H12	-0.881	-1.350	-1.796
H13	0.881	-1.350	-1.796

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3317	1.0834	1.0834	2.6570	3.6897	3.6897	3.5400	3.5400	4.4030	4.4030	4.4030	4.4030
C2	1.3317		2.1051	2.1051	1.3253	2.4883	2.4883	2.6181	2.6181	3.2011	3.2011	3.2011	3.2011
H3	1.0834	2.1051		1.8581	3.3459	4.3169	4.3169	4.1017	4.1017	5.1734	4.8467	4.8467	5.1734
H4	1.0834	2.1051	1.8581		3.3459	4.3169	4.3169	4.1017	4.1017	4.8467	5.1734	5.1734	4.8467
C5	2.6570	1.3253	3.3459	3.3459		1.5255	1.5255	2.1740	2.1740	2.1617	2.1617	2.1617	2.1617
C6	3.6897	2.4883	4.3169	4.3169	1.5255		2.6035	1.0872	3.5325	1.0928	1.0928	2.8677	2.8677
C7	3.6897	2.4883	4.3169	4.3169	1.5255	2.6035		3.5325	1.0872	2.8677	2.8677	1.0928	1.0928
H8	3.5400	2.6181	4.1017	4.1017	2.1740	1.0872	3.5325		4.3389	1.7713	1.7713	3.8539	3.8539
H9	3.5400	2.6181	4.1017	4.1017	2.1740	3.5325	1.0872	4.3389		3.8539	3.8539	1.7713	1.7713
H10	4.4030	3.2011	5.1734	4.8467	2.1617	1.0928	2.8677	1.7713	3.8539		1.7617	3.2239	2.7000
H11	4.4030	3.2011	4.8467	5.1734	2.1617	1.0928	2.8677	1.7713	3.8539	1.7617		2.7000	3.2239
H12	4.4030	3.2011	4.8467	5.1734	2.1617	2.8677	1.0928	3.8539	1.7713	3.2239	2.7000		1.7617
H13	4.4030	3.2011	5.1734	4.8467	2.1617	2.8677	1.0928	3.8539	1.7713	2.7000	3.2239	1.7617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	120.959
C2	C1	H4	120.959	C2	C5	C6	121.425
C2	C5	C7	121.425	H3	C1	H4	118.083
C5	C6	H8	111.527	C5	C6	H10	110.205
C5	C6	H11	110.205	C5	C7	H9	111.527
C5	C7	H12	110.205	C5	C7	H13	110.205
C6	C5	C7	117.150	H8	C6	H10	108.685
H8	C6	H11	108.685	H9	C7	H12	108.685
H9	C7	H13	108.685	H10	C6	H11	107.423
H12	C7	H13	107.423

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

using model chemistry: HF/CEP-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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Number	Element	Mulliken
1	C	-0.474
2	C	-0.798
3	H	0.181
4	H	0.181
5	C	0.618
6	C	-0.228
7	C	-0.228
8	H	0.170
9	H	0.170
10	H	0.101
11	H	0.101
12	H	0.101
13	H	0.101

<r²>	120.472
(<r²>)^1/2	10.976

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

using model chemistry: HF/CEP-31G*

States and conformations

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