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	hartrees
Energy at 0K	-195.382881
Energy at 298.15K	-195.390550
HF Energy	-195.382881
Nuclear repulsion energy	160.539009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3118	14.03
2	A'	3223	3111	11.50
3	A'	3151	3042	2.70
4	A'	3142	3033	12.71
5	A'	3137	3028	6.50
6	A'	3115	3008	18.47
7	A'	3029	2924	19.94
8	A'	1697	1639	2.55
9	A'	1659	1602	30.24
10	A'	1506	1454	7.62
11	A'	1464	1413	2.25
12	A'	1435	1385	2.00
13	A'	1417	1368	6.94
14	A'	1332	1286	0.77
15	A'	1330	1284	1.00
16	A'	1094	1056	3.66
17	A'	1017	982	0.23
18	A'	962	928	0.98
19	A'	791	764	0.17
20	A'	539	520	0.10
21	A'	432	417	1.51
22	A'	280	270	0.86
23	A"	3076	2969	16.50
24	A"	1487	1435	10.09
25	A"	1073	1036	0.07
26	A"	1029	993	16.82
27	A"	940	907	44.93
28	A"	929	897	47.20
29	A"	784	757	0.47
30	A"	646	623	0.12
31	A"	410	396	10.77
32	A"	196	190	0.55
33	A"	157	152	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.591	1.726	0.000
C2	0.000	0.525	0.000
C3	-0.822	-0.689	0.000
C4	-0.372	-1.946	0.000
C5	1.499	0.383	0.000
H6	-1.671	1.825	0.000
H7	-0.017	2.645	0.000
H8	-1.896	-0.520	0.000
H9	0.685	-2.185	0.000
H10	-1.056	-2.784	0.000
H11	1.984	1.359	0.000
H12	1.843	-0.168	0.879
H13	1.843	-0.168	-0.879

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3395	2.4265	3.6790	2.4846	1.0837	1.0830	2.5980	4.1144	4.5348	2.6010	3.2072	3.2072
C2	1.3395		1.4656	2.4982	1.5057	2.1169	2.1204	2.1645	2.7947	3.4734	2.1522	2.1560	2.1560
C3	2.4265	1.4656		1.3352	2.5567	2.6532	3.4295	1.0868	2.1232	2.1085	3.4738	2.8538	2.8538
C4	3.6790	2.4982	1.3352		2.9875	3.9882	4.6044	2.0868	1.0830	1.0825	4.0586	2.9727	2.9727
C5	2.4846	1.5057	2.5567	2.9875		3.4819	2.7226	3.5128	2.6944	4.0699	1.0897	1.0935	1.0935
H6	1.0837	2.1169	2.6532	3.9882	3.4819		1.8456	2.3560	4.6504	4.6500	3.6837	4.1336	4.1336
H7	1.0830	2.1204	3.4295	4.6044	2.7226	1.8456		3.6806	4.8806	5.5278	2.3781	3.4848	3.4848
H8	2.5980	2.1645	1.0868	2.0868	3.5128	2.3560	3.6806		3.0706	2.4146	4.3107	3.8563	3.8563
H9	4.1144	2.7947	2.1232	1.0830	2.6944	4.6504	4.8806	3.0706		1.8412	3.7750	2.4864	2.4864
H10	4.5348	3.4734	2.1085	1.0825	4.0699	4.6500	5.5278	2.4146	1.8412		5.1393	4.0027	4.0027
H11	2.6010	2.1522	3.4738	4.0586	1.0897	3.6837	2.3781	4.3107	3.7750	5.1393		1.7682	1.7682
H12	3.2072	2.1560	2.8538	2.9727	1.0935	4.1336	3.4848	3.8563	2.4864	4.0027	1.7682		1.7590
H13	3.2072	2.1560	2.8538	2.9727	1.0935	4.1336	3.4848	3.8563	2.4864	4.0027	1.7682	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.697	C1	C2	C5	121.570
C2	C1	H6	121.397	C2	C1	H7	121.793
C2	C3	C4	126.179	C2	C3	H8	115.188
C2	C5	H11	111.029	C2	C5	H12	111.103
C2	C5	H13	111.103	C3	C2	C5	118.733
C3	C4	H9	122.465	C3	C4	H10	121.060
C4	C3	H8	118.633	H6	C1	H7	116.810
H9	C4	H10	116.475	H11	C5	H12	108.180
H11	C5	H13	108.180	H12	C5	H13	107.090

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

using model chemistry: B3LYP/TZVP

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	-0.250
2	C	0.069
3	C	-0.093
4	C	-0.261
5	C	-0.432
6	H	0.109
7	H	0.108
8	H	0.113
9	H	0.124
10	H	0.115
11	H	0.125
12	H	0.135
13	H	0.135

	x	y	z	Total
	0.270	0.005	0.000	0.270
CHELPG
AIM
ESP

	x	y	z
x	8.642	-1.023	0.000
y	-1.023	13.724	0.000
z	0.000	0.000	5.788

<r²>	131.729
(<r²>)^1/2	11.477

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

using model chemistry: B3LYP/TZVP

States and conformations

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