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	hartrees
Energy at 0K	-195.331803
Energy at 298.15K	-195.339438
Nuclear repulsion energy	159.937633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3130	15.38
2	A'	3237	3122	13.72
3	A'	3164	3051	3.19
4	A'	3154	3041	14.75
5	A'	3149	3036	7.24
6	A'	3127	3015	19.50
7	A'	3035	2926	22.63
8	A'	1702	1641	3.02
9	A'	1661	1602	31.79
10	A'	1507	1453	7.87
11	A'	1464	1411	1.96
12	A'	1436	1384	1.31
13	A'	1417	1366	6.24
14	A'	1333	1285	1.51
15	A'	1327	1280	0.33
16	A'	1091	1052	3.71
17	A'	1014	977	0.20
18	A'	964	930	0.91
19	A'	793	764	0.18
20	A'	534	515	0.12
21	A'	428	412	1.46
22	A'	279	269	0.95
23	A"	3088	2977	16.97
24	A"	1487	1434	9.31
25	A"	1070	1031	0.06
26	A"	1026	989	18.98
27	A"	931	898	38.81
28	A"	923	890	58.17
29	A"	780	752	0.50
30	A"	642	619	0.13
31	A"	407	393	11.57
32	A"	199	192	0.52
33	A"	160	154	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.596	1.734	0.000
C2	0.000	0.526	0.000
C3	-0.824	-0.691	0.000
C4	-0.370	-1.955	0.000
C5	1.503	0.385	0.000
H6	-1.678	1.832	0.000
H7	-0.020	2.655	0.000
H8	-1.901	-0.524	0.000
H9	0.690	-2.193	0.000
H10	-1.056	-2.796	0.000
H11	1.990	1.363	0.000
H12	1.848	-0.168	0.882
H13	1.848	-0.168	-0.882

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3471	2.4358	3.6959	2.4951	1.0868	1.0860	2.6077	4.1325	4.5532	2.6122	3.2198	3.2198
C2	1.3471		1.4697	2.5083	1.5097	2.1264	2.1293	2.1712	2.8054	3.4855	2.1590	2.1619	2.1619
C3	2.4358	1.4697		1.3431	2.5638	2.6635	3.4412	1.0896	2.1327	2.1175	3.4841	2.8617	2.8617
C4	3.6959	2.5083	1.3431		2.9971	4.0065	4.6232	2.0958	1.0859	1.0854	4.0718	2.9811	2.9811
C5	2.4951	1.5097	2.5638	2.9971		3.4948	2.7340	3.5229	2.7035	4.0824	1.0929	1.0966	1.0966
H6	1.0868	2.1264	2.6635	4.0065	3.4948		1.8509	2.3660	4.6700	4.6692	3.6979	4.1485	4.1485
H7	1.0860	2.1293	3.4412	4.6232	2.7340	1.8509		3.6932	4.9002	5.5484	2.3896	3.4984	3.4984
H8	2.6077	2.1712	1.0896	2.0958	3.5229	2.3660	3.6932		3.0819	2.4239	4.3241	3.8671	3.8671
H9	4.1325	2.8054	2.1327	1.0859	2.7035	4.6700	4.9002	3.0819		1.8468	3.7870	2.4940	2.4940
H10	4.5532	3.4855	2.1175	1.0854	4.0824	4.6692	5.5484	2.4239	1.8468		5.1553	4.0142	4.0142
H11	2.6122	2.1590	3.4841	4.0718	1.0929	3.6979	2.3896	4.3241	3.7870	5.1553		1.7731	1.7731
H12	3.2198	2.1619	2.8617	2.9811	1.0966	4.1485	3.4984	3.8671	2.4940	4.0142	1.7731		1.7639
H13	3.2198	2.1619	2.8617	2.9811	1.0966	4.1485	3.4984	3.8671	2.4940	4.0142	1.7731	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.646	C1	C2	C5	121.610
C2	C1	H6	121.412	C2	C1	H7	121.755
C2	C3	C4	126.128	C2	C3	H8	115.269
C2	C5	H11	111.096	C2	C5	H12	111.101
C2	C5	H13	111.101	C3	C2	C5	118.744
C3	C4	H9	122.452	C3	C4	H10	121.005
C4	C3	H8	118.603	H6	C1	H7	116.833
H9	C4	H10	116.543	H11	C5	H12	108.154
H11	C5	H13	108.154	H12	C5	H13	107.074

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	ESP
1	C	-0.478	-0.634
2	C	0.497	0.384
3	C	-0.023	-0.222
4	C	-0.348	-0.380
5	C	-0.773	-0.356
6	H	0.131	0.197
7	H	0.131	0.217
8	H	0.119	0.154
9	H	0.132	0.166
10	H	0.136	0.164
11	H	0.150	0.096
12	H	0.163	0.107
13	H	0.163	0.107

	x	y	z	Total
	0.302	0.006	0.000	0.302
CHELPG
AIM
ESP	0.317	-0.044	0.000	0.320

<r²>	132.670
(<r²>)^1/2	11.518

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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