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	hartrees
Energy at 0K	-195.137137
Energy at 298.15K	-195.144289
Nuclear repulsion energy	157.056253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3026	17.31
2	A₁	3157	3011	9.24
3	A₁	3049	2908	62.88
4	A₁	2107	2009	24.00
5	A₁	1552	1480	0.21
6	A₁	1513	1443	6.15
7	A₁	1455	1388	0.06
8	A₁	1352	1290	16.94
9	A₁	1049	1001	8.29
10	A₁	752	717	0.00
11	A₁	345	329	0.24
12	A₂	3112	2968	0.00
13	A₂	1518	1448	0.00
14	A₂	1031	983	0.00
15	A₂	623	594	0.00
16	A₂	159	152	0.00
17	B₁	3233	3084	10.65
18	B₁	3113	2969	51.65
19	B₁	1532	1461	22.02
20	B₁	1131	1078	1.55
21	B₁	1060	1011	0.00
22	B₁	477	455	0.77
23	B₁	264	252	5.60
24	B₁	173	165	1.45
25	B₂	3171	3025	20.36
26	B₂	3046	2905	19.81
27	B₂	1525	1454	8.33
28	B₂	1441	1374	7.79
29	B₂	1243	1185	6.09
30	B₂	996	949	0.55
31	B₂	930	887	66.51
32	B₂	615	586	9.02
33	B₂	186	178	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.246
C2	0.000	0.000	0.936
H3	-0.922	0.000	2.821
H4	0.922	0.000	2.821
C5	0.000	0.000	-0.377
C6	0.000	1.282	-1.176
C7	0.000	-1.282	-1.176
H8	0.000	2.161	-0.529
H9	0.000	-2.161	-0.529
H10	0.882	1.330	-1.825
H11	-0.882	1.330	-1.825
H12	-0.882	-1.330	-1.825
H13	0.882	-1.330	-1.825

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3094	1.0866	1.0866	2.6233	3.6539	3.6539	3.5170	3.5170	4.3729	4.3729	4.3729	4.3729
C2	1.3094		2.0978	2.0978	1.3139	2.4707	2.4707	2.6108	2.6108	3.1898	3.1898	3.1898	3.1898
H3	1.0866	2.0978		1.8440	3.3285	4.2972	4.2972	4.0916	4.0916	5.1585	4.8330	4.8330	5.1585
H4	1.0866	2.0978	1.8440		3.3285	4.2972	4.2972	4.0916	4.0916	4.8330	5.1585	5.1585	4.8330
C5	2.6233	1.3139	3.3285	3.3285		1.5101	1.5101	2.1659	2.1659	2.1549	2.1549	2.1549	2.1549
C6	3.6539	2.4707	4.2972	4.2972	1.5101		2.5635	1.0910	3.5025	1.0964	1.0964	2.8323	2.8323
C7	3.6539	2.4707	4.2972	4.2972	1.5101	2.5635		3.5025	1.0910	2.8323	2.8323	1.0964	1.0964
H8	3.5170	2.6108	4.0916	4.0916	2.1659	1.0910	3.5025		4.3211	1.7740	1.7740	3.8266	3.8266
H9	3.5170	2.6108	4.0916	4.0916	2.1659	3.5025	1.0910	4.3211		3.8266	3.8266	1.7740	1.7740
H10	4.3729	3.1898	5.1585	4.8330	2.1549	1.0964	2.8323	1.7740	3.8266		1.7640	3.1921	2.6604
H11	4.3729	3.1898	4.8330	5.1585	2.1549	1.0964	2.8323	1.7740	3.8266	1.7640		2.6604	3.1921
H12	4.3729	3.1898	4.8330	5.1585	2.1549	2.8323	1.0964	3.8266	1.7740	3.1921	2.6604		1.7640
H13	4.3729	3.1898	5.1585	4.8330	2.1549	2.8323	1.0964	3.8266	1.7740	2.6604	3.1921	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.947
C2	C1	H4	121.947	C2	C5	C6	121.918
C2	C5	C7	121.918	H3	C1	H4	116.107
C5	C6	H8	111.740	C5	C6	H10	110.530
C5	C6	H11	110.530	C5	C7	H9	111.740
C5	C7	H12	110.530	C5	C7	H13	110.530
C6	C5	C7	116.163	H8	C6	H10	108.389
H8	C6	H11	108.389	H9	C7	H12	108.389
H9	C7	H13	108.389	H10	C6	H11	107.112
H12	C7	H13	107.112

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

using model chemistry: B1B95/6-31G

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	-0.454
2	C	0.126
3	H	0.165
4	H	0.165
5	C	-0.038
6	C	-0.479
7	C	-0.479
8	H	0.172
9	H	0.172
10	H	0.163
11	H	0.163
12	H	0.163
13	H	0.163

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-31G

States and conformations

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