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	hartrees
Energy at 0K	-194.114168
Energy at 298.15K	-194.121139
Nuclear repulsion energy	155.585846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3060	3043	13.24
2	A₁	3036	3019	12.10
3	A₁	2959	2943	53.86
4	A₁	2007	1996	15.95
5	A₁	1534	1526	0.01
6	A₁	1490	1482	2.50
7	A₁	1422	1414	1.74
8	A₁	1301	1294	17.09
9	A₁	1018	1013	7.86
10	A₁	696	692	0.00
11	A₁	331	330	0.31
12	A₂	2995	2978	0.00
13	A₂	1509	1500	0.00
14	A₂	1015	1010	0.00
15	A₂	611	607	0.00
16	A₂	168	167	0.00
17	B₁	3094	3077	10.67
18	B₁	2998	2982	50.01
19	B₁	1525	1517	16.51
20	B₁	1102	1096	2.35
21	B₁	1038	1032	0.00
22	B₁	415	413	1.00
23	B₁	246	244	4.87
24	B₁	176	175	1.73
25	B₂	3059	3042	21.04
26	B₂	2954	2938	14.17
27	B₂	1513	1505	6.54
28	B₂	1408	1400	3.17
29	B₂	1144	1138	6.74
30	B₂	953	948	0.03
31	B₂	863	858	59.36
32	B₂	586	583	6.82
33	B₂	177	176	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.259
C2	0.000	0.000	0.944
H3	-0.930	0.000	2.839
H4	0.930	0.000	2.839
C5	0.000	0.000	-0.374
C6	0.000	1.303	-1.187
C7	0.000	-1.303	-1.187
H8	0.000	2.182	-0.527
H9	0.000	-2.182	-0.527
H10	0.892	1.345	-1.838
H11	-0.892	1.345	-1.838
H12	-0.892	-1.345	-1.838
H13	0.892	-1.345	-1.838

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3149	1.0959	1.0959	2.6330	3.6839	3.6839	3.5383	3.5383	4.4033	4.4033	4.4033	4.4033
C2	1.3149		2.1111	2.1111	1.3181	2.4976	2.4976	2.6313	2.6313	3.2163	3.2163	3.2163	3.2163
H3	1.0959	2.1111		1.8591	3.3453	4.3327	4.3327	4.1176	4.1176	5.1967	4.8670	4.8670	5.1967
H4	1.0959	2.1111	1.8591		3.3453	4.3327	4.3327	4.1176	4.1176	4.8670	5.1967	5.1967	4.8670
C5	2.6330	1.3181	3.3453	3.3453		1.5355	1.5355	2.1874	2.1874	2.1790	2.1790	2.1790	2.1790
C6	3.6839	2.4976	4.3327	4.3327	1.5355		2.6056	1.0997	3.5469	1.1055	1.1055	2.8688	2.8688
C7	3.6839	2.4976	4.3327	4.3327	1.5355	2.6056		3.5469	1.0997	2.8688	2.8688	1.1055	1.1055
H8	3.5383	2.6313	4.1176	4.1176	2.1874	1.0997	3.5469		4.3642	1.7938	1.7938	3.8672	3.8672
H9	3.5383	2.6313	4.1176	4.1176	2.1874	3.5469	1.0997	4.3642		3.8672	3.8672	1.7938	1.7938
H10	4.4033	3.2163	5.1967	4.8670	2.1790	1.1055	2.8688	1.7938	3.8672		1.7849	3.2280	2.6896
H11	4.4033	3.2163	4.8670	5.1967	2.1790	1.1055	2.8688	1.7938	3.8672	1.7849		2.6896	3.2280
H12	4.4033	3.2163	4.8670	5.1967	2.1790	2.8688	1.1055	3.8672	1.7938	3.2280	2.6896		1.7849
H13	4.4033	3.2163	5.1967	4.8670	2.1790	2.8688	1.1055	3.8672	1.7938	2.6896	3.2280	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.985
C2	C1	H4	121.985	C2	C5	C6	121.960
C2	C5	C7	121.960	H3	C1	H4	116.030
C5	C6	H8	111.131	C5	C6	H10	110.120
C5	C6	H11	110.120	C5	C7	H9	111.131
C5	C7	H12	110.120	C5	C7	H13	110.120
C6	C5	C7	116.080	H8	C6	H10	108.862
H8	C6	H11	108.862	H9	C7	H12	108.862
H9	C7	H13	108.862	H10	C6	H11	107.662
H12	C7	H13	107.662

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

using model chemistry: BLYP/3-21G

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	-0.479
2	C	0.207
3	H	0.187
4	H	0.187
5	C	-0.140
6	C	-0.547
7	C	-0.547
8	H	0.192
9	H	0.192
10	H	0.187
11	H	0.187
12	H	0.187
13	H	0.187

<r²>	145.302
(<r²>)^1/2	12.054

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

using model chemistry: BLYP/3-21G

States and conformations

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