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	hartrees
Energy at 0K	-195.218539
Energy at 298.15K	-195.225630
Nuclear repulsion energy	157.089418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3022	16.53
2	A₁	3143	3007	11.45
3	A₁	3043	2912	60.15
4	A₁	2088	1997	23.01
5	A₁	1539	1472	0.53
6	A₁	1493	1429	4.04
7	A₁	1434	1372	1.33
8	A₁	1334	1276	18.66
9	A₁	1037	992	8.15
10	A₁	748	716	0.04
11	A₁	338	324	0.21
12	A₂	3097	2963	0.00
13	A₂	1498	1433	0.00
14	A₂	1010	966	0.00
15	A₂	616	589	0.00
16	A₂	165	158	0.00
17	B₁	3213	3074	7.35
18	B₁	3098	2964	47.77
19	B₁	1515	1449	16.57
20	B₁	1107	1059	0.62
21	B₁	1034	989	0.13
22	B₁	466	446	0.47
23	B₁	269	257	4.52
24	B₁	180	173	1.24
25	B₂	3158	3021	17.49
26	B₂	3039	2907	18.65
27	B₂	1507	1442	6.66
28	B₂	1419	1357	3.64
29	B₂	1232	1179	4.73
30	B₂	976	934	0.35
31	B₂	869	831	54.57
32	B₂	610	584	7.72
33	B₂	185	177	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.240
C2	0.000	0.000	0.932
H3	-0.927	0.000	2.813
H4	0.927	0.000	2.813
C5	0.000	0.000	-0.379
C6	0.000	1.286	-1.171
C7	0.000	-1.286	-1.171
H8	0.000	2.163	-0.520
H9	0.000	-2.163	-0.520
H10	0.883	1.338	-1.823
H11	-0.883	1.338	-1.823
H12	-0.883	-1.338	-1.823
H13	0.883	-1.338	-1.823

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3077	1.0895	1.0895	2.6194	3.6456	3.6456	3.5065	3.5065	4.3679	4.3679	4.3679	4.3679
C2	1.3077		2.0966	2.0966	1.3117	2.4654	2.4654	2.6053	2.6053	3.1878	3.1878	3.1878	3.1878
H3	1.0895	2.0966		1.8534	3.3241	4.2880	4.2880	4.0798	4.0798	5.1534	4.8256	4.8256	5.1534
H4	1.0895	2.0966	1.8534		3.3241	4.2880	4.2880	4.0798	4.0798	4.8256	5.1534	5.1534	4.8256
C5	2.6194	1.3117	3.3241	3.3241		1.5099	1.5099	2.1676	2.1676	2.1573	2.1573	2.1573	2.1573
C6	3.6456	2.4654	4.2880	4.2880	1.5099		2.5710	1.0930	3.5095	1.0984	1.0984	2.8438	2.8438
C7	3.6456	2.4654	4.2880	4.2880	1.5099	2.5710		3.5095	1.0930	2.8438	2.8438	1.0984	1.0984
H8	3.5065	2.6053	4.0798	4.0798	2.1676	1.0930	3.5095		4.3260	1.7771	1.7771	3.8387	3.8387
H9	3.5065	2.6053	4.0798	4.0798	2.1676	3.5095	1.0930	4.3260		3.8387	3.8387	1.7771	1.7771
H10	4.3679	3.1878	5.1534	4.8256	2.1573	1.0984	2.8438	1.7771	3.8387		1.7652	3.2060	2.6763
H11	4.3679	3.1878	4.8256	5.1534	2.1573	1.0984	2.8438	1.7771	3.8387	1.7652		2.6763	3.2060
H12	4.3679	3.1878	4.8256	5.1534	2.1573	2.8438	1.0984	3.8387	1.7771	3.2060	2.6763		1.7652
H13	4.3679	3.1878	5.1534	4.8256	2.1573	2.8438	1.0984	3.8387	1.7771	2.6763	3.2060	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.728
C2	C1	H4	121.728	C2	C5	C6	121.639
C2	C5	C7	121.639	H3	C1	H4	116.544
C5	C6	H8	111.764	C5	C6	H10	110.611
C5	C6	H11	110.611	C5	C7	H9	111.764
C5	C7	H12	110.611	C5	C7	H13	110.611
C6	C5	C7	116.722	H8	C6	H10	108.378
H8	C6	H11	108.378	H9	C7	H12	108.378
H9	C7	H13	108.378	H10	C6	H11	106.936
H12	C7	H13	106.936

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.593	-0.476
2	C	0.282	0.005
3	H	0.182	0.189
4	H	0.182	0.189
5	C	-0.042	0.245
6	C	-0.548	-0.549
7	C	-0.548	-0.549
8	H	0.189	0.156
9	H	0.189	0.156
10	H	0.177	0.159
11	H	0.177	0.158
12	H	0.177	0.158
13	H	0.177	0.159

	x	y	z	Total
	0.000	0.000	-0.588	0.588
CHELPG
AIM
ESP	0.008	0.000	-0.602	0.602

<r²>	142.609
(<r²>)^1/2	11.942

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

using model chemistry: B3PW91/6-31G*

States and conformations

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