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	hartrees
Energy at 0K	-194.025281
Energy at 298.15K	-194.033301
Nuclear repulsion energy	161.337335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3062	16.09
2	A'	3360	3053	13.99
3	A'	3302	3000	5.27
4	A'	3288	2987	13.72
5	A'	3282	2982	3.42
6	A'	3242	2946	24.81
7	A'	3160	2871	25.62
8	A'	1851	1682	2.09
9	A'	1789	1626	45.02
10	A'	1622	1473	6.68
11	A'	1580	1436	1.42
12	A'	1551	1409	2.65
13	A'	1530	1390	2.59
14	A'	1432	1301	0.72
15	A'	1429	1298	0.72
16	A'	1177	1070	4.22
17	A'	1093	993	0.10
18	A'	1030	936	0.45
19	A'	828	753	0.38
20	A'	568	516	0.01
21	A'	458	416	2.06
22	A'	299	271	1.42
23	A"	3207	2914	23.04
24	A"	1601	1455	7.59
25	A"	1164	1058	0.00
26	A"	1134	1030	13.25
27	A"	1066	968	63.87
28	A"	1052	956	41.13
29	A"	859	780	0.66
30	A"	707	642	0.20
31	A"	443	402	12.55
32	A"	232	211	0.24
33	A"	159	145	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.595	1.710	0.000
C2	0.000	0.528	0.000
C3	-0.821	-0.697	0.000
C4	-0.368	-1.937	0.000
C5	1.499	0.394	0.000
H6	-1.665	1.799	0.000
H7	-0.033	2.625	0.000
H8	-1.884	-0.536	0.000
H9	0.680	-2.171	0.000
H10	-1.045	-2.770	0.000
H11	1.971	1.367	0.000
H12	1.840	-0.149	0.874
H13	1.840	-0.149	-0.874

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3231	2.4172	3.6536	2.4724	1.0742	1.0737	2.5898	4.0843	4.5019	2.5881	3.1851	3.1851
C2	1.3231		1.4741	2.4918	1.5048	2.0951	2.0975	2.1639	2.7828	3.4589	2.1420	2.1465	2.1465
C3	2.4172	1.4741		1.3201	2.5634	2.6353	3.4139	1.0760	2.1031	2.0848	3.4714	2.8536	2.8536
C4	3.6536	2.4918	1.3201		2.9865	3.9551	4.5741	2.0647	1.0732	1.0734	4.0476	2.9724	2.9724
C5	2.4724	1.5048	2.5634	2.9865		3.4619	2.7062	3.5090	2.6928	4.0598	1.0809	1.0844	1.0844
H6	1.0742	2.0951	2.6353	3.9551	3.4619		1.8287	2.3457	4.6109	4.6110	3.6614	4.1042	4.1042
H7	1.0737	2.0975	3.4139	4.5741	2.7062	1.8287		3.6631	4.8485	5.4887	2.3662	3.4594	3.4594
H8	2.5898	2.1639	1.0760	2.0647	3.5090	2.3457	3.6631		3.0410	2.3863	4.2993	3.8452	3.8452
H9	4.0843	2.7828	2.1031	1.0732	2.6928	4.6109	4.8485	3.0410		1.8256	3.7659	2.4898	2.4898
H10	4.5019	3.4589	2.0848	1.0734	4.0598	4.6110	5.4887	2.3863	1.8256		5.1191	3.9944	3.9944
H11	2.5881	2.1420	3.4714	4.0476	1.0809	3.6614	2.3662	4.2993	3.7659	5.1191		1.7547	1.7547
H12	3.1851	2.1465	2.8536	2.9724	1.0844	4.1042	3.4594	3.8452	2.4898	3.9944	1.7547		1.7489
H13	3.1851	2.1465	2.8536	2.9724	1.0844	4.1042	3.4594	3.8452	2.4898	3.9944	1.7547	1.7489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.474	C1	C2	C5	121.785
C2	C1	H6	121.497	C2	C1	H7	121.782
C2	C3	C4	126.115	C2	C3	H8	115.222
C2	C5	H11	110.798	C2	C5	H12	110.951
C2	C5	H13	110.951	C3	C2	C5	118.740
C3	C4	H9	122.653	C3	C4	H10	120.822
C4	C3	H8	118.663	H6	C1	H7	116.721
H9	C4	H10	116.526	H11	C5	H12	108.263
H11	C5	H13	108.263	H12	C5	H13	107.488

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.412
2	C	0.454
3	C	-0.072
4	C	-0.357
5	C	-0.614
6	H	0.121
7	H	0.117
8	H	0.102
9	H	0.128
10	H	0.133
11	H	0.103
12	H	0.149
13	H	0.149

	x	y	z	Total
	0.276	-0.027	0.000	0.278
CHELPG
AIM
ESP

	x	y	z
x	8.643	-1.139	0.000
y	-1.139	13.501	0.000
z	0.000	0.000	6.617

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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