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	hartrees
Energy at 0K	-195.272086
Energy at 298.15K	-195.279731
Nuclear repulsion energy	160.571454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3113	19.49
2	A'	3226	3106	15.19
3	A'	3154	3036	5.13
4	A'	3144	3027	23.22
5	A'	3140	3023	3.78
6	A'	3129	3012	19.91
7	A'	3036	2923	21.82
8	A'	1715	1651	2.18
9	A'	1672	1610	25.10
10	A'	1513	1456	8.94
11	A'	1463	1409	1.92
12	A'	1438	1384	3.76
13	A'	1419	1366	9.31
14	A'	1340	1290	0.93
15	A'	1328	1278	0.20
16	A'	1092	1051	4.48
17	A'	1014	976	0.36
18	A'	969	933	0.74
19	A'	801	771	0.16
20	A'	534	514	0.16
21	A'	426	410	1.39
22	A'	276	265	0.86
23	A"	3091	2976	20.93
24	A"	1495	1439	10.44
25	A"	1073	1033	0.11
26	A"	1024	986	20.52
27	A"	921	887	40.63
28	A"	911	877	57.36
29	A"	786	757	0.48
30	A"	641	617	0.04
31	A"	405	390	11.22
32	A"	207	200	0.35
33	A"	161	155	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.590	1.728	0.000
C2	0.000	0.524	0.000
C3	-0.823	-0.686	0.000
C4	-0.369	-1.943	0.000
C5	1.495	0.378	0.000
H6	-1.671	1.830	0.000
H7	-0.014	2.649	0.000
H8	-1.900	-0.520	0.000
H9	0.690	-2.181	0.000
H10	-1.052	-2.787	0.000
H11	1.989	1.352	0.000
H12	1.839	-0.175	0.880
H13	1.839	-0.175	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3404	2.4254	3.6776	2.4831	1.0865	1.0858	2.6021	4.1127	4.5381	2.6055	3.2085	3.2085
C2	1.3404		1.4636	2.4947	1.5020	2.1208	2.1245	2.1678	2.7915	3.4739	2.1540	2.1554	2.1554
C3	2.4254	1.4636		1.3361	2.5506	2.6554	3.4316	1.0894	2.1266	2.1128	3.4725	2.8498	2.8498
C4	3.6776	2.4947	1.3361		2.9774	3.9913	4.6055	2.0895	1.0858	1.0852	4.0518	2.9626	2.9626
C5	2.4831	1.5020	2.5506	2.9774		3.4830	2.7259	3.5114	2.6826	4.0626	1.0915	1.0952	1.0952
H6	1.0865	2.1208	2.6554	3.9913	3.4830		1.8484	2.3613	4.6541	4.6578	3.6909	4.1372	4.1372
H7	1.0858	2.1245	3.4316	4.6055	2.7259	1.8484		3.6875	4.8804	5.5335	2.3858	3.4903	3.4903
H8	2.6021	2.1678	1.0894	2.0895	3.5114	2.3613	3.6875		3.0763	2.4195	4.3155	3.8563	3.8563
H9	4.1127	2.7915	2.1266	1.0858	2.6826	4.6541	4.8804	3.0763		1.8447	3.7636	2.4731	2.4731
H10	4.5381	3.4739	2.1128	1.0852	4.0626	4.6578	5.5335	2.4195	1.8447		5.1354	3.9941	3.9941
H11	2.6055	2.1540	3.4725	4.0518	1.0915	3.6909	2.3858	4.3155	3.7636	5.1354		1.7688	1.7688
H12	3.2085	2.1554	2.8498	2.9626	1.0952	4.1372	3.4903	3.8563	2.4731	3.9941	1.7688		1.7603
H13	3.2085	2.1554	2.8498	2.9626	1.0952	4.1372	3.4903	3.8563	2.4731	3.9941	1.7688	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.701	C1	C2	C5	121.660
C2	C1	H6	121.480	C2	C1	H7	121.898
C2	C3	C4	125.952	C2	C3	H8	115.445
C2	C5	H11	111.328	C2	C5	H12	111.209
C2	C5	H13	111.209	C3	C2	C5	118.639
C3	C4	H9	122.478	C3	C4	H10	121.168
C4	C3	H8	118.604	H6	C1	H7	116.621
H9	C4	H10	116.354	H11	C5	H12	107.977
H11	C5	H13	107.977	H12	C5	H13	106.953

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

using model chemistry: B3PW91/6-311G*

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	-0.469
2	C	0.109
3	C	-0.216
4	C	-0.447
5	C	-0.750
6	H	0.215
7	H	0.213
8	H	0.197
9	H	0.218
10	H	0.220
11	H	0.231
12	H	0.239
13	H	0.239

	x	y	z	Total
	0.243	-0.004	0.000	0.243
CHELPG
AIM
ESP

<r²>	131.176
(<r²>)^1/2	11.453

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

using model chemistry: B3PW91/6-311G*

States and conformations

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