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	hartrees
Energy at 0K	-194.179669
Energy at 298.15K	-194.186665
Nuclear repulsion energy	157.554779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3098	3040	8.58
2	A₁	3061	3004	5.22
3	A₁	2969	2913	43.50
4	A₁	2074	2035	23.78
5	A₁	1477	1450	4.08
6	A₁	1415	1388	7.01
7	A₁	1351	1326	0.03
8	A₁	1287	1263	11.30
9	A₁	994	975	11.07
10	A₁	754	740	0.14
11	A₁	327	321	0.28
12	A₂	3032	2975	0.00
13	A₂	1411	1385	0.00
14	A₂	957	939	0.00
15	A₂	597	586	0.00
16	A₂	175	172	0.00
17	B₁	3136	3077	2.41
18	B₁	3031	2974	27.01
19	B₁	1429	1402	21.88
20	B₁	1049	1030	1.93
21	B₁	977	959	0.00
22	B₁	459	450	0.45
23	B₁	265	260	4.17
24	B₁	186	182	2.08
25	B₂	3098	3040	8.08
26	B₂	2966	2911	12.45
27	B₂	1420	1393	9.20
28	B₂	1340	1315	11.77
29	B₂	1227	1204	1.89
30	B₂	931	914	0.76
31	B₂	826	810	53.58
32	B₂	596	585	7.74
33	B₂	176	173	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.236
C2	0.000	0.000	0.931
H3	-0.933	0.000	2.814
H4	0.933	0.000	2.814
C5	0.000	0.000	-0.381
C6	0.000	1.270	-1.167
C7	0.000	-1.270	-1.167
H8	0.000	2.158	-0.518
H9	0.000	-2.158	-0.518
H10	0.886	1.319	-1.827
H11	-0.886	1.319	-1.827
H12	-0.886	-1.319	-1.827
H13	0.886	-1.319	-1.827

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3056	1.0977	1.0977	2.6177	3.6325	3.6325	3.4985	3.4985	4.3629	4.3629	4.3629	4.3629
C2	1.3056		2.1017	2.1017	1.3121	2.4521	2.4521	2.5987	2.5987	3.1827	3.1827	3.1827	3.1827
H3	1.0977	2.1017		1.8670	3.3287	4.2814	4.2814	4.0774	4.0774	5.1562	4.8247	4.8247	5.1562
H4	1.0977	2.1017	1.8670		3.3287	4.2814	4.2814	4.0774	4.0774	4.8247	5.1562	5.1562	4.8247
C5	2.6177	1.3121	3.3287	3.3287		1.4932	1.4932	2.1619	2.1619	2.1482	2.1482	2.1482	2.1482
C6	3.6325	2.4521	4.2814	4.2814	1.4932		2.5397	1.0998	3.4884	1.1059	1.1059	2.8147	2.8147
C7	3.6325	2.4521	4.2814	4.2814	1.4932	2.5397		3.4884	1.0998	2.8147	2.8147	1.1059	1.1059
H8	3.4985	2.5987	4.0774	4.0774	2.1619	1.0998	3.4884		4.3151	1.7895	1.7895	3.8191	3.8191
H9	3.4985	2.5987	4.0774	4.0774	2.1619	3.4884	1.0998	4.3151		3.8191	3.8191	1.7895	1.7895
H10	4.3629	3.1827	5.1562	4.8247	2.1482	1.1059	2.8147	1.7895	3.8191		1.7721	3.1779	2.6380
H11	4.3629	3.1827	4.8247	5.1562	2.1482	1.1059	2.8147	1.7895	3.8191	1.7721		2.6380	3.1779
H12	4.3629	3.1827	4.8247	5.1562	2.1482	2.8147	1.1059	3.8191	1.7895	3.1779	2.6380		1.7721
H13	4.3629	3.1827	5.1562	4.8247	2.1482	2.8147	1.1059	3.8191	1.7895	2.6380	3.1779	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.740
C2	C1	H4	121.740	C2	C5	C6	121.744
C2	C5	C7	121.744	H3	C1	H4	116.520
C5	C6	H8	112.074	C5	C6	H10	110.595
C5	C6	H11	110.595	C5	C7	H9	112.074
C5	C7	H12	110.595	C5	C7	H13	110.595
C6	C5	C7	116.512	H8	C6	H10	108.447
H8	C6	H11	108.447	H9	C7	H12	108.447
H9	C7	H13	108.447	H10	C6	H11	106.487
H12	C7	H13	106.487

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

using model chemistry: LSDA/6-31G**

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	-0.519
2	C	0.291
3	H	0.146
4	H	0.146
5	C	-0.056
6	C	-0.458
7	C	-0.458
8	H	0.155
9	H	0.155
10	H	0.149
11	H	0.149
12	H	0.149
13	H	0.149

<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/6-31G**

States and conformations

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