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	hartrees
Energy at 0K	-195.290468
Energy at 298.15K	-195.298073
HF Energy	-195.290468
Nuclear repulsion energy	160.699139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3108	14.20
2	A'	3239	3099	13.03
3	A'	3171	3033	6.86
4	A'	3158	3021	12.07
5	A'	3153	3015	5.57
6	A'	3147	3010	17.73
7	A'	3046	2913	20.26
8	A'	1747	1671	1.93
9	A'	1693	1619	27.67
10	A'	1506	1440	8.11
11	A'	1461	1397	1.89
12	A'	1441	1378	5.26
13	A'	1416	1354	9.88
14	A'	1343	1284	0.98
15	A'	1336	1278	0.10
16	A'	1094	1047	5.09
17	A'	1014	970	0.19
18	A'	970	928	0.68
19	A'	801	766	0.16
20	A'	539	516	0.18
21	A'	438	419	1.43
22	A'	280	268	0.83
23	A"	3106	2971	18.94
24	A"	1479	1415	10.03
25	A"	1073	1026	0.18
26	A"	1029	984	12.35
27	A"	948	907	57.21
28	A"	935	894	40.65
29	A"	794	759	0.73
30	A"	645	617	0.00
31	A"	404	387	10.91
32	A"	167	160	0.32
33	A"	138	132	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.582	1.731	0.000
C2	0.000	0.529	0.000
C3	-0.829	-0.686	0.000
C4	-0.371	-1.936	0.000
C5	1.496	0.367	0.000
H6	-1.662	1.837	0.000
H7	-0.001	2.647	0.000
H8	-1.904	-0.516	0.000
H9	0.690	-2.166	0.000
H10	-1.051	-2.781	0.000
H11	1.994	1.337	0.000
H12	1.826	-0.191	0.882
H13	1.826	-0.191	-0.882

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3351	2.4295	3.6732	2.4854	1.0856	1.0850	2.6066	4.0994	4.5359	2.6054	3.2044	3.2044
C2	1.3351		1.4712	2.4932	1.5045	2.1153	2.1180	2.1718	2.7824	3.4727	2.1512	2.1518	2.1518
C3	2.4295	1.4712		1.3317	2.5522	2.6573	3.4347	1.0881	2.1212	2.1064	3.4732	2.8415	2.8415
C4	3.6732	2.4932	1.3317		2.9643	3.9885	4.5984	2.0902	1.0854	1.0842	4.0381	2.9412	2.9412
C5	2.4854	1.5045	2.5522	2.9643		3.4836	2.7277	3.5122	2.6580	4.0486	1.0908	1.0942	1.0942
H6	1.0856	2.1153	2.6573	3.9885	3.4836		1.8482	2.3653	4.6435	4.6585	3.6899	4.1302	4.1302
H7	1.0850	2.1180	3.4347	4.5984	2.7277	1.8482		3.6912	4.8628	5.5286	2.3863	3.4884	3.4884
H8	2.6066	2.1718	1.0881	2.0902	3.5122	2.3653	3.6912		3.0746	2.4206	4.3156	3.8466	3.8466
H9	4.0994	2.7824	2.1212	1.0854	2.6580	4.6435	4.8628	3.0746		1.8459	3.7382	2.4435	2.4435
H10	4.5359	3.4727	2.1064	1.0842	4.0486	4.6585	5.5286	2.4206	1.8459		5.1212	3.9701	3.9701
H11	2.6054	2.1512	3.4732	4.0381	1.0908	3.6899	2.3863	4.3156	3.7382	5.1212		1.7721	1.7721
H12	3.2044	2.1518	2.8415	2.9412	1.0942	4.1302	3.4884	3.8466	2.4435	3.9701	1.7721		1.7635
H13	3.2044	2.1518	2.8415	2.9412	1.0942	4.1302	3.4884	3.8466	2.4435	3.9701	1.7721	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.850	C1	C2	C5	122.037
C2	C1	H6	121.467	C2	C1	H7	121.787
C2	C3	C4	125.547	C2	C3	H8	115.297
C2	C5	H11	110.963	C2	C5	H12	110.805
C2	C5	H13	110.805	C3	C2	C5	118.112
C3	C4	H9	122.376	C3	C4	H10	121.021
C4	C3	H8	119.156	H6	C1	H7	116.746
H9	C4	H10	116.603	H11	C5	H12	108.387
H11	C5	H13	108.387	H12	C5	H13	107.373

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

using model chemistry: wB97X-D/6-311G**

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	-0.198
2	C	-0.113
3	C	-0.108
4	C	-0.234
5	C	-0.313
6	H	0.113
7	H	0.113
8	H	0.107
9	H	0.118
10	H	0.123
11	H	0.120
12	H	0.135
13	H	0.135

	x	y	z	Total
	0.252	-0.027	0.000	0.254
CHELPG
AIM
ESP

	x	y	z
x	8.256	-1.033	0.000
y	-1.033	12.921	0.000
z	0.000	0.000	4.753

<r²>	130.918
(<r²>)^1/2	11.442

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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