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	hartrees
Energy at 0K	-193.903892
Energy at 298.15K	-193.911912
Nuclear repulsion energy	160.246546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3442	3097	36.37
2	A'	3431	3087	26.00
3	A'	3361	3025	13.94
4	A'	3342	3007	17.81
5	A'	3334	3000	9.12
6	A'	3300	2970	34.25
7	A'	3198	2878	38.22
8	A'	1861	1675	1.75
9	A'	1794	1615	47.87
10	A'	1655	1489	10.18
11	A'	1611	1450	1.97
12	A'	1578	1420	6.71
13	A'	1566	1410	6.99
14	A'	1465	1319	0.56
15	A'	1446	1301	1.85
16	A'	1201	1081	8.54
17	A'	1119	1007	0.59
18	A'	1051	946	0.25
19	A'	834	751	0.76
20	A'	579	521	0.29
21	A'	463	416	1.00
22	A'	302	272	0.89
23	A"	3269	2942	41.42
24	A"	1637	1473	11.51
25	A"	1196	1076	5.37
26	A"	1145	1030	8.00
27	A"	1109	998	170.34
28	A"	1101	991	0.65
29	A"	863	776	1.16
30	A"	713	642	0.16
31	A"	453	407	16.78
32	A"	217	196	0.60
33	A"	159	143	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.597	1.731	0.000
C2	0.000	0.532	0.000
C3	-0.826	-0.698	0.000
C4	-0.369	-1.955	0.000
C5	1.506	0.389	0.000
H6	-1.668	1.829	0.000
H7	-0.035	2.645	0.000
H8	-1.889	-0.534	0.000
H9	0.677	-2.194	0.000
H10	-1.046	-2.788	0.000
H11	1.987	1.359	0.000
H12	1.845	-0.155	0.876
H13	1.845	-0.155	-0.876

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3396	2.4393	3.6927	2.4951	1.0749	1.0737	2.6077	4.1268	4.5413	2.6109	3.2076	3.2076
C2	1.3396		1.4811	2.5140	1.5131	2.1129	2.1137	2.1696	2.8089	3.4810	2.1521	2.1546	2.1546
C3	2.4393	1.4811		1.3374	2.5731	2.6635	3.4353	1.0763	2.1209	2.1021	3.4842	2.8625	2.8625
C4	3.6927	2.5140	1.3374		3.0023	4.0005	4.6123	2.0806	1.0737	1.0735	4.0660	2.9849	2.9849
C5	2.4951	1.5131	2.5731	3.0023		3.4855	2.7320	3.5193	2.7133	4.0758	1.0820	1.0852	1.0852
H6	1.0749	2.1129	2.6635	4.0005	3.4855		1.8257	2.3738	4.6569	4.6590	3.6847	4.1283	4.1283
H7	1.0737	2.1137	3.4353	4.6123	2.7320	1.8257		3.6810	4.8915	5.5268	2.3961	3.4844	3.4844
H8	2.6077	2.1696	1.0763	2.0806	3.5193	2.3738	3.6810		3.0568	2.4066	4.3139	3.8545	3.8545
H9	4.1268	2.8089	2.1209	1.0737	2.7133	4.6569	4.8915	3.0568		1.8229	3.7867	2.5077	2.5077
H10	4.5413	3.4810	2.1021	1.0735	4.0758	4.6590	5.5268	2.4066	1.8229		5.1378	4.0074	4.0074
H11	2.6109	2.1521	3.4842	4.0660	1.0820	3.6847	2.3961	4.3139	3.7867	5.1378		1.7546	1.7546
H12	3.2076	2.1546	2.8625	2.9849	1.0852	4.1283	3.4844	3.8545	2.5077	4.0074	1.7546		1.7513
H13	3.2076	2.1546	2.8625	2.9849	1.0852	4.1283	3.4844	3.8545	2.5077	4.0074	1.7546	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.631	C1	C2	C5	121.891
C2	C1	H6	121.733	C2	C1	H7	121.904
C2	C3	C4	126.166	C2	C3	H8	115.147
C2	C5	H11	110.953	C2	C5	H12	110.966
C2	C5	H13	110.966	C3	C2	C5	118.478
C3	C4	H9	122.831	C3	C4	H10	120.973
C4	C3	H8	118.687	H6	C1	H7	116.363
H9	C4	H10	116.196	H11	C5	H12	108.117
H11	C5	H13	108.117	H12	C5	H13	107.587

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

using model chemistry: HF/LANL2DZ

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	-0.628
2	C	0.426
3	C	-0.138
4	C	-0.508
5	C	-0.653
6	H	0.188
7	H	0.192
8	H	0.189
9	H	0.184
10	H	0.188
11	H	0.188
12	H	0.186
13	H	0.186

	x	y	z	Total
	0.287	-0.068	0.000	0.295
CHELPG
AIM
ESP

	x	y	z
x	7.145	-1.650	0.000
y	-1.650	12.850	0.000
z	0.000	0.000	4.018

<r²>	132.495
(<r²>)^1/2	11.511

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

using model chemistry: HF/LANL2DZ

States and conformations

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