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	hartrees
Energy at 0K	-194.510877
Energy at 298.15K	-194.518159
HF Energy	-193.937451
Nuclear repulsion energy	157.712181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3011	14.01
2	A₁	3257	3008	12.50
3	A₁	3150	2910	51.36
4	A₁	2181	2014	20.88
5	A₁	1609	1486	0.18
6	A₁	1567	1447	2.99
7	A₁	1514	1398	1.16
8	A₁	1397	1290	16.27
9	A₁	1086	1004	6.80
10	A₁	775	716	0.01
11	A₁	355	328	0.11
12	A₂	3208	2963	0.00
13	A₂	1569	1449	0.00
14	A₂	1061	980	0.00
15	A₂	649	599	0.00
16	A₂	170	157	0.00
17	B₁	3336	3082	6.72
18	B₁	3210	2965	49.10
19	B₁	1584	1463	15.13
20	B₁	1169	1080	0.01
21	B₁	1090	1007	0.54
22	B₁	480	443	0.36
23	B₁	279	258	4.74
24	B₁	180	166	0.89
25	B₂	3256	3007	17.17
26	B₂	3146	2906	17.34
27	B₂	1581	1461	5.63
28	B₂	1499	1385	4.27
29	B₂	1299	1200	3.79
30	B₂	1028	949	0.48
31	B₂	946	874	53.24
32	B₂	635	587	9.56
33	B₂	194	180	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.232
C2	0.000	0.000	0.929
H3	-0.922	0.000	2.798
H4	0.922	0.000	2.798
C5	0.000	0.000	-0.376
C6	0.000	1.283	-1.168
C7	0.000	-1.283	-1.168
H8	0.000	2.153	-0.516
H9	0.000	-2.153	-0.516
H10	0.879	1.333	-1.813
H11	-0.879	1.333	-1.813
H12	-0.879	-1.333	-1.813
H13	0.879	-1.333	-1.813

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3031	1.0816	1.0816	2.6080	3.6336	3.6336	3.4913	3.4913	4.3483	4.3483	4.3483	4.3483
C2	1.3031		2.0841	2.0841	1.3048	2.4579	2.4579	2.5933	2.5933	3.1724	3.1724	3.1724	3.1724
H3	1.0816	2.0841		1.8434	3.3051	4.2687	4.2687	4.0584	4.0584	5.1261	4.7996	4.7996	5.1261
H4	1.0816	2.0841	1.8434		3.3051	4.2687	4.2687	4.0584	4.0584	4.7996	5.1261	5.1261	4.7996
C5	2.6080	1.3048	3.3051	3.3051		1.5076	1.5076	2.1579	2.1579	2.1477	2.1477	2.1477	2.1477
C6	3.6336	2.4579	4.2687	4.2687	1.5076		2.5662	1.0870	3.4976	1.0913	1.0913	2.8340	2.8340
C7	3.6336	2.4579	4.2687	4.2687	1.5076	2.5662		3.4976	1.0870	2.8340	2.8340	1.0913	1.0913
H8	3.4913	2.5933	4.0584	4.0584	2.1579	1.0870	3.4976		4.3067	1.7682	1.7682	3.8218	3.8218
H9	3.4913	2.5933	4.0584	4.0584	2.1579	3.4976	1.0870	4.3067		3.8218	3.8218	1.7682	1.7682
H10	4.3483	3.1724	5.1261	4.7996	2.1477	1.0913	2.8340	1.7682	3.8218		1.7576	3.1929	2.6656
H11	4.3483	3.1724	4.7996	5.1261	2.1477	1.0913	2.8340	1.7682	3.8218	1.7576		2.6656	3.1929
H12	4.3483	3.1724	4.7996	5.1261	2.1477	2.8340	1.0913	3.8218	1.7682	3.1929	2.6656		1.7576
H13	4.3483	3.1724	5.1261	4.7996	2.1477	2.8340	1.0913	3.8218	1.7682	2.6656	3.1929	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.555
C2	C1	H4	121.555	C2	C5	C6	121.670
C2	C5	C7	121.670	H3	C1	H4	116.889
C5	C6	H8	111.516	C5	C6	H10	110.433
C5	C6	H11	110.433	C5	C7	H9	111.516
C5	C7	H12	110.433	C5	C7	H13	110.433
C6	C5	C7	116.659	H8	C6	H10	108.529
H8	C6	H11	108.529	H9	C7	H12	108.529
H9	C7	H13	108.529	H10	C6	H11	107.273
H12	C7	H13	107.273

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

using model chemistry: CID/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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All results from a given calculation for C5H8 (1,2-Butadiene, 3-methyl-)

using model chemistry: CID/6-31G*

States and conformations

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