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	hartrees
Energy at 0K	-193.117008
Energy at 298.15K	-193.124036
Nuclear repulsion energy	157.344760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	3033	5.74
2	A₁	3052	2997	2.82
3	A₁	2968	2915	32.19
4	A₁	2079	2042	20.81
5	A₁	1513	1486	0.59
6	A₁	1460	1434	9.80
7	A₁	1394	1369	1.30
8	A₁	1319	1295	14.50
9	A₁	1020	1002	12.01
10	A₁	744	731	0.03
11	A₁	333	327	0.48
12	A₂	3026	2972	0.00
13	A₂	1471	1444	0.00
14	A₂	999	981	0.00
15	A₂	612	601	0.00
16	A₂	176	173	0.00
17	B₁	3120	3064	2.52
18	B₁	3027	2972	22.84
19	B₁	1490	1463	30.81
20	B₁	1091	1071	6.14
21	B₁	1020	1002	0.64
22	B₁	434	426	1.25
23	B₁	252	247	5.55
24	B₁	184	181	3.25
25	B₂	3088	3033	7.99
26	B₂	2966	2912	7.92
27	B₂	1475	1448	11.35
28	B₂	1377	1352	19.54
29	B₂	1203	1182	5.99
30	B₂	965	947	1.14
31	B₂	876	860	74.49
32	B₂	595	585	7.69
33	B₂	175	172	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.238
C2	0.000	0.000	0.935
H3	-0.932	0.000	2.819
H4	0.932	0.000	2.819
C5	0.000	0.000	-0.374
C6	0.000	1.271	-1.173
C7	0.000	-1.271	-1.173
H8	0.000	2.159	-0.521
H9	0.000	-2.159	-0.521
H10	0.892	1.309	-1.828
H11	-0.892	1.309	-1.828
H12	-0.892	-1.309	-1.828
H13	0.892	-1.309	-1.828

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3031	1.0981	1.0981	2.6119	3.6406	3.6406	3.5029	3.5029	4.3638	4.3638	4.3638	4.3638
C2	1.3031		2.1019	2.1019	1.3088	2.4619	2.4619	2.6037	2.6037	3.1848	3.1848	3.1848	3.1848
H3	1.0981	2.1019		1.8638	3.3260	4.2921	4.2921	4.0843	4.0843	5.1609	4.8279	4.8279	5.1609
H4	1.0981	2.1019	1.8638		3.3260	4.2921	4.2921	4.0843	4.0843	4.8279	5.1609	5.1609	4.8279
C5	2.6119	1.3088	3.3260	3.3260		1.5019	1.5019	2.1639	2.1639	2.1503	2.1503	2.1503	2.1503
C6	3.6406	2.4619	4.2921	4.2921	1.5019		2.5429	1.1017	3.4919	1.1075	1.1075	2.8076	2.8076
C7	3.6406	2.4619	4.2921	4.2921	1.5019	2.5429		3.4919	1.1017	2.8076	2.8076	1.1075	1.1075
H8	3.5029	2.6037	4.0843	4.0843	2.1639	1.1017	3.4919		4.3179	1.7969	1.7969	3.8119	3.8119
H9	3.5029	2.6037	4.0843	4.0843	2.1639	3.4919	1.1017	4.3179		3.8119	3.8119	1.7969	1.7969
H10	4.3638	3.1848	5.1609	4.8279	2.1503	1.1075	2.8076	1.7969	3.8119		1.7849	3.1681	2.6175
H11	4.3638	3.1848	4.8279	5.1609	2.1503	1.1075	2.8076	1.7969	3.8119	1.7849		2.6175	3.1681
H12	4.3638	3.1848	4.8279	5.1609	2.1503	2.8076	1.1075	3.8119	1.7969	3.1681	2.6175		1.7849
H13	4.3638	3.1848	5.1609	4.8279	2.1503	2.8076	1.1075	3.8119	1.7969	2.6175	3.1681	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.936
C2	C1	H4	121.936	C2	C5	C6	122.159
C2	C5	C7	122.159	H3	C1	H4	116.127
C5	C6	H8	111.506	C5	C6	H10	110.072
C5	C6	H11	110.072	C5	C7	H9	111.506
C5	C7	H12	110.072	C5	C7	H13	110.072
C6	C5	C7	115.683	H8	C6	H10	108.855
H8	C6	H11	108.855	H9	C7	H12	108.855
H9	C7	H13	108.855	H10	C6	H11	107.376
H12	C7	H13	107.376

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

using model chemistry: LSDA/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	-0.561
2	C	0.223
3	H	0.224
4	H	0.224
5	C	-0.162
6	C	-0.655
7	C	-0.655
8	H	0.231
9	H	0.231
10	H	0.225
11	H	0.225
12	H	0.225
13	H	0.225

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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