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	hartrees
Energy at 0K	-32.066269
Energy at 298.15K	-32.074209
Nuclear repulsion energy	87.134792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3071	29.44
2	A'	3388	3060	24.73
3	A'	3327	3006	11.30
4	A'	3310	2990	19.58
5	A'	3302	2983	9.41
6	A'	3273	2957	32.90
7	A'	3185	2878	35.54
8	A'	1843	1665	1.67
9	A'	1781	1609	36.60
10	A'	1634	1476	6.35
11	A'	1584	1431	0.14
12	A'	1556	1406	2.27
13	A'	1532	1384	1.11
14	A'	1425	1287	1.49
15	A'	1422	1285	0.47
16	A'	1172	1059	3.83
17	A'	1088	983	0.08
18	A'	1029	929	0.23
19	A'	823	743	0.47
20	A'	560	505	0.05
21	A'	451	407	1.91
22	A'	294	265	1.14
23	A"	3243	2929	40.11
24	A"	1616	1460	6.87
25	A"	1162	1050	0.37
26	A"	1122	1014	23.22
27	A"	1052	951	81.85
28	A"	1049	948	40.46
29	A"	847	766	0.79
30	A"	697	630	0.52
31	A"	431	389	11.67
32	A"	228	206	0.26
33	A"	155	140	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.553	1.746	0.000
C2	0.000	0.532	0.000
C3	-0.875	-0.669	0.000
C4	-0.465	-1.936	0.000
C5	1.504	0.338	0.000
H6	-1.623	1.880	0.000
H7	0.045	2.643	0.000
H8	-1.936	-0.469	0.000
H9	0.577	-2.212	0.000
H10	-1.176	-2.745	0.000
H11	2.015	1.295	0.000
H12	1.825	-0.219	0.877
H13	1.825	-0.219	-0.877

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3334	2.4369	3.6829	2.4921	1.0785	1.0778	2.6111	4.1158	4.5344	2.6069	3.2064	3.2064
C2	1.3334		1.4865	2.5117	1.5165	2.1094	2.1108	2.1793	2.8042	3.4823	2.1545	2.1594	2.1594
C3	2.4369	1.4865		1.3312	2.5835	2.6571	3.4376	1.0799	2.1181	2.0976	3.4943	2.8739	2.8739
C4	3.6829	2.5117	1.3312		3.0080	3.9879	4.6069	2.0777	1.0776	1.0774	4.0728	2.9932	2.9932
C5	2.4921	1.5165	2.5835	3.0080		3.4862	2.7272	3.5332	2.7135	4.0854	1.0846	1.0875	1.0875
H6	1.0785	2.1094	2.6571	3.9879	3.4862		1.8341	2.3696	4.6458	4.6471	3.6845	4.1303	4.1303
H7	1.0778	2.1108	3.4376	4.6069	2.7272	1.8341		3.6886	4.8836	5.5247	2.3866	3.4819	3.4819
H8	2.6111	2.1793	1.0799	2.0777	3.5332	2.3696	3.6886		3.0582	2.4002	4.3266	3.8695	3.8695
H9	4.1158	2.8042	2.1181	1.0776	2.7135	4.6458	4.8836	3.0582		1.8322	3.7903	2.5097	2.5097
H10	4.5344	3.4823	2.0976	1.0774	4.0854	4.6471	5.5247	2.4002	1.8322		5.1484	4.0194	4.0194
H11	2.6069	2.1545	3.4943	4.0728	1.0846	3.6845	2.3866	4.3266	3.7903	5.1484		1.7599	1.7599
H12	3.2064	2.1594	2.8739	2.9932	1.0875	4.1303	3.4819	3.8695	2.5097	4.0194	1.7599		1.7544
H13	3.2064	2.1594	2.8739	2.9932	1.0875	4.1303	3.4819	3.8695	2.5097	4.0194	1.7599	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.471	C1	C2	C5	121.832
C2	C1	H6	121.630	C2	C1	H7	121.826
C2	C3	C4	126.011	C2	C3	H8	115.329
C2	C5	H11	110.758	C2	C5	H12	110.976
C2	C5	H13	110.976	C3	C2	C5	118.697
C3	C4	H9	122.777	C3	C4	H10	120.761
C4	C3	H8	118.660	H6	C1	H7	116.545
H9	C4	H10	116.462	H11	C5	H12	108.238
H11	C5	H13	108.238	H12	C5	H13	107.530

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

using model chemistry: HF/CEP-121G*

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	-0.720
2	C	0.509
3	C	-0.110
4	C	-0.552
5	C	-0.646
6	H	0.198
7	H	0.193
8	H	0.215
9	H	0.199
10	H	0.183
11	H	0.182
12	H	0.175
13	H	0.175

	x	y	z	Total
	0.243	-0.035	0.000	0.245
CHELPG
AIM
ESP

	x	y	z
x	7.852	-1.268	0.000
y	-1.268	13.298	0.000
z	0.000	0.000	4.985

<r²>	109.928
(<r²>)^1/2	10.485

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

using model chemistry: HF/CEP-121G*

States and conformations

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