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	hartrees
Energy at 0K	-195.283660
Energy at 298.15K	-195.291350
Nuclear repulsion energy	159.022044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3142	30.50
2	A'	3260	3133	20.39
3	A'	3172	3050	5.43
4	A'	3159	3037	17.45
5	A'	3156	3034	5.24
6	A'	3145	3024	27.99
7	A'	3036	2918	24.72
8	A'	1702	1636	2.32
9	A'	1658	1594	36.81
10	A'	1529	1470	10.59
11	A'	1484	1426	3.02
12	A'	1455	1398	4.40
13	A'	1443	1387	18.02
14	A'	1356	1303	1.63
15	A'	1334	1282	1.48
16	A'	1102	1060	9.65
17	A'	1027	987	1.17
18	A'	977	940	0.75
19	A'	792	761	0.42
20	A'	538	517	0.51
21	A'	429	412	0.77
22	A'	280	269	0.86
23	A"	3108	2987	29.77
24	A"	1512	1453	14.17
25	A"	1089	1047	9.17
26	A"	1046	1006	29.27
27	A"	995	956	82.92
28	A"	980	942	71.03
29	A"	794	764	0.87
30	A"	653	628	0.05
31	A"	421	405	12.48
32	A"	193	185	0.97
33	A"	167	160	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.600	1.748	0.000
C2	0.000	0.529	0.000
C3	-0.830	-0.694	0.000
C4	-0.369	-1.969	0.000
C5	1.511	0.385	0.000
H6	-1.685	1.848	0.000
H7	-0.027	2.672	0.000
H8	-1.909	-0.527	0.000
H9	0.693	-2.202	0.000
H10	-1.051	-2.816	0.000
H11	2.000	1.365	0.000
H12	1.854	-0.169	0.885
H13	1.854	-0.169	-0.885

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3586	2.4529	3.7239	2.5128	1.0888	1.0874	2.6240	4.1567	4.5858	2.6286	3.2374	3.2374
C2	1.3586		1.4783	2.5250	1.5177	2.1395	2.1430	2.1813	2.8181	3.5061	2.1678	2.1696	2.1696
C3	2.4529	1.4783		1.3553	2.5777	2.6822	3.4606	1.0919	2.1434	2.1330	3.5000	2.8744	2.8744
C4	3.7239	2.5250	1.3553		3.0125	4.0373	4.6533	2.1097	1.0876	1.0872	4.0899	2.9940	2.9940
C5	2.5128	1.5177	2.5777	3.0125		3.5143	2.7558	3.5391	2.7138	4.0997	1.0952	1.0988	1.0988
H6	1.0888	2.1395	2.6822	4.0373	3.5143		1.8508	2.3853	4.6968	4.7068	3.7162	4.1680	4.1680
H7	1.0874	2.1430	3.4606	4.6533	2.7558	1.8508		3.7110	4.9273	5.5824	2.4121	3.5202	3.5202
H8	2.6240	2.1813	1.0919	2.1097	3.5391	2.3853	3.7110		3.0950	2.4448	4.3426	3.8820	3.8820
H9	4.1567	2.8181	2.1434	1.0876	2.7138	4.6968	4.9273	3.0950		1.8485	3.7993	2.5031	2.5031
H10	4.5858	3.5061	2.1330	1.0872	4.0997	4.7068	5.5824	2.4448	1.8485		5.1756	4.0281	4.0281
H11	2.6286	2.1678	3.5000	4.0899	1.0952	3.7162	2.4121	4.3426	3.7993	5.1756		1.7767	1.7767
H12	3.2374	2.1696	2.8744	2.9940	1.0988	4.1680	3.5202	3.8820	2.5031	4.0281	1.7767		1.7692
H13	3.2374	2.1696	2.8744	2.9940	1.0988	4.1680	3.5202	3.8820	2.5031	4.0281	1.7767	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.621	C1	C2	C5	121.666
C2	C1	H6	121.510	C2	C1	H7	121.963
C2	C3	C4	125.966	C2	C3	H8	115.320
C2	C5	H11	111.099	C2	C5	H12	111.024
C2	C5	H13	111.024	C3	C2	C5	118.712
C3	C4	H9	122.285	C3	C4	H10	121.294
C4	C3	H8	118.713	H6	C1	H7	116.528
H9	C4	H10	116.421	H11	C5	H12	108.156
H11	C5	H13	108.156	H12	C5	H13	107.231

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

using model chemistry: B3LYP/SDD

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	-0.700
2	C	0.511
3	C	-0.176
4	C	-0.552
5	C	-0.752
6	H	0.210
7	H	0.211
8	H	0.206
9	H	0.211
10	H	0.200
11	H	0.209
12	H	0.211
13	H	0.211

	x	y	z	Total
	0.295	-0.036	0.000	0.297
CHELPG
AIM
ESP

	x	y	z
x	7.425	-1.111	0.000
y	-1.111	12.854	0.000
z	0.000	0.000	4.116

<r²>	133.431
(<r²>)^1/2	11.551

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

using model chemistry: B3LYP/SDD

States and conformations

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