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	hartrees
Energy at 0K	-32.985974
Energy at 298.15K	-32.993684
Nuclear repulsion energy	86.161669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3131	35.56
2	A'	3204	3122	25.99
3	A'	3120	3041	8.83
4	A'	3107	3028	26.96
5	A'	3103	3024	3.98
6	A'	3091	3012	29.67
7	A'	2984	2908	31.66
8	A'	1673	1630	2.22
9	A'	1631	1589	32.01
10	A'	1521	1482	9.49
11	A'	1473	1435	1.42
12	A'	1439	1402	1.91
13	A'	1434	1397	9.06
14	A'	1338	1304	0.51
15	A'	1326	1293	1.73
16	A'	1094	1066	5.42
17	A'	1020	994	0.32
18	A'	967	942	0.72
19	A'	777	757	0.37
20	A'	532	518	0.24
21	A'	424	414	1.14
22	A'	275	268	0.82
23	A"	3052	2974	34.22
24	A"	1508	1470	10.79
25	A"	1085	1058	1.45
26	A"	1042	1016	24.89
27	A"	971	946	55.53
28	A"	954	930	62.69
29	A"	791	771	0.51
30	A"	650	634	0.09
31	A"	413	403	10.13
32	A"	197	192	0.48
33	A"	168	163	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.552	1.778	0.000
C2	0.000	0.532	0.000
C3	-0.884	-0.665	0.000
C4	-0.471	-1.960	0.000
C5	1.513	0.329	0.000
H6	-1.632	1.924	0.000
H7	0.062	2.677	0.000
H8	-1.955	-0.453	0.000
H9	0.581	-2.239	0.000
H10	-1.190	-2.778	0.000
H11	2.037	1.291	0.000
H12	1.837	-0.238	0.885
H13	1.837	-0.238	-0.885

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3636	2.4657	3.7397	2.5228	1.0895	1.0884	2.6360	4.1740	4.6002	2.6351	3.2491	3.2491
C2	1.3636		1.4874	2.5362	1.5262	2.1451	2.1463	2.1893	2.8307	3.5165	2.1742	2.1794	2.1794
C3	2.4657	1.4874		1.3595	2.5942	2.6948	3.4731	1.0925	2.1500	2.1346	3.5152	2.8929	2.8929
C4	3.7397	2.5362	1.3595		3.0295	4.0540	4.6680	2.1153	1.0886	1.0880	4.1066	3.0134	3.0134
C5	2.5228	1.5262	2.5942	3.0295		3.5260	2.7602	3.5552	2.7315	4.1174	1.0956	1.0996	1.0996
H6	1.0895	2.1451	2.6948	4.0540	3.5260		1.8536	2.3989	4.7144	4.7221	3.7235	4.1821	4.1821
H7	1.0884	2.1463	3.4731	4.6680	2.7602	1.8536		3.7238	4.9432	5.5962	2.4134	3.5256	3.5256
H8	2.6360	2.1893	1.0925	2.1153	3.5552	2.3989	3.7238		3.1020	2.4472	4.3570	3.9004	3.9004
H9	4.1740	2.8307	2.1500	1.0886	2.7315	4.7144	4.9432	3.1020		1.8510	3.8182	2.5230	2.5230
H10	4.6002	3.5165	2.1346	1.0880	4.1174	4.7221	5.5962	2.4472	1.8510		5.1928	4.0493	4.0493
H11	2.6351	2.1742	3.5152	4.1066	1.0956	3.7235	2.4134	4.3570	3.8182	5.1928		1.7773	1.7773
H12	3.2491	2.1794	2.8929	3.0134	1.0996	4.1821	3.5256	3.9004	2.5230	4.0493	1.7773		1.7695
H13	3.2491	2.1794	2.8929	3.0134	1.0996	4.1821	3.5256	3.9004	2.5230	4.0493	1.7773	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.666	C1	C2	C5	121.519
C2	C1	H6	121.562	C2	C1	H7	121.770
C2	C3	C4	125.903	C2	C3	H8	115.267
C2	C5	H11	110.980	C2	C5	H12	111.160
C2	C5	H13	111.160	C3	C2	C5	118.814
C3	C4	H9	122.468	C3	C4	H10	121.020
C4	C3	H8	118.830	H6	C1	H7	116.668
H9	C4	H10	116.512	H11	C5	H12	108.116
H11	C5	H13	108.116	H12	C5	H13	107.149

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

using model chemistry: B3LYP/CEP-121G

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	-0.632
2	C	0.659
3	C	-0.040
4	C	-0.431
5	C	-0.718
6	H	0.143
7	H	0.134
8	H	0.138
9	H	0.141
10	H	0.119
11	H	0.157
12	H	0.165
13	H	0.165

	x	y	z	Total
	0.287	-0.035	0.000	0.289
CHELPG
AIM
ESP

	x	y	z
x	8.405	-0.929	0.000
y	-0.929	14.000	0.000
z	0.000	0.000	4.910

<r²>	111.978
(<r²>)^1/2	10.582

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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