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	hartrees
Energy at 0K	-193.982291
Energy at 298.15K	-193.990294
Nuclear repulsion energy	161.196201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3384	3064	19.37
2	A'	3374	3055	15.62
3	A'	3313	3000	6.64
4	A'	3299	2987	16.92
5	A'	3293	2982	2.75
6	A'	3257	2949	23.95
7	A'	3168	2869	24.63
8	A'	1875	1697	1.04
9	A'	1813	1642	26.11
10	A'	1623	1469	5.25
11	A'	1582	1432	0.75
12	A'	1553	1406	3.39
13	A'	1531	1387	2.65
14	A'	1432	1297	0.59
15	A'	1426	1291	1.29
16	A'	1177	1066	4.73
17	A'	1090	987	0.09
18	A'	1031	933	0.40
19	A'	829	751	0.24
20	A'	567	513	0.03
21	A'	456	413	2.29
22	A'	298	270	1.38
23	A"	3222	2917	27.62
24	A"	1601	1449	5.55
25	A"	1165	1055	0.04
26	A"	1141	1034	11.24
27	A"	1066	966	40.24
28	A"	1054	954	42.20
29	A"	865	783	0.56
30	A"	707	640	0.07
31	A"	440	398	6.76
32	A"	235	213	0.20
33	A"	157	142	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.590	1.712	0.000
C2	0.000	0.529	0.000
C3	-0.822	-0.696	0.000
C4	-0.373	-1.937	0.000
C5	1.501	0.391	0.000
H6	-1.662	1.807	0.000
H7	-0.027	2.628	0.000
H8	-1.888	-0.531	0.000
H9	0.676	-2.175	0.000
H10	-1.051	-2.771	0.000
H11	1.978	1.363	0.000
H12	1.841	-0.156	0.875
H13	1.841	-0.156	-0.875

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3224	2.4199	3.6557	2.4739	1.0761	1.0755	2.5915	4.0879	4.5072	2.5918	3.1888	3.1888
C2	1.3224		1.4757	2.4939	1.5073	2.0967	2.0995	2.1649	2.7867	3.4636	2.1466	2.1507	2.1507
C3	2.4199	1.4757		1.3194	2.5649	2.6405	3.4186	1.0781	2.1045	2.0874	3.4760	2.8553	2.8553
C4	3.6557	2.4939	1.3194		2.9881	3.9597	4.5784	2.0666	1.0751	1.0752	4.0517	2.9734	2.9734
C5	2.4739	1.5073	2.5649	2.9881		3.4657	2.7094	3.5116	2.6948	4.0633	1.0832	1.0866	1.0866
H6	1.0761	2.0967	2.6405	3.9597	3.4657		1.8302	2.3488	4.6172	4.6188	3.6670	4.1101	4.1101
H7	1.0755	2.0995	3.4186	4.5784	2.7094	1.8302		3.6667	4.8541	5.4959	2.3704	3.4651	3.4651
H8	2.5915	2.1649	1.0781	2.0666	3.5116	2.3488	3.6667		3.0449	2.3913	4.3046	3.8485	3.8485
H9	4.0879	2.7867	2.1045	1.0751	2.6948	4.6172	4.8541	3.0449		1.8269	3.7699	2.4901	2.4901
H10	4.5072	3.4636	2.0874	1.0752	4.0633	4.6188	5.4959	2.3913	1.8269		5.1253	3.9966	3.9966
H11	2.5918	2.1466	3.4760	4.0517	1.0832	3.6670	2.3704	4.3046	3.7699	5.1253		1.7585	1.7585
H12	3.1888	2.1507	2.8553	2.9734	1.0866	4.1101	3.4651	3.8485	2.4901	3.9966	1.7585		1.7508
H13	3.1888	2.1507	2.8553	2.9734	1.0866	4.1101	3.4651	3.8485	2.4901	3.9966	1.7585	1.7508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.624	C1	C2	C5	121.779
C2	C1	H6	121.556	C2	C1	H7	121.885
C2	C3	C4	126.222	C2	C3	H8	115.039
C2	C5	H11	110.858	C2	C5	H12	110.979
C2	C5	H13	110.979	C3	C2	C5	118.597
C3	C4	H9	122.689	C3	C4	H10	120.978
C4	C3	H8	118.739	H6	C1	H7	116.558
H9	C4	H10	116.333	H11	C5	H12	108.278
H11	C5	H13	108.278	H12	C5	H13	107.337

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

using model chemistry: HF/6-31G(2df,p)

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	-0.429
2	C	0.213
3	C	-0.072
4	C	-0.394
5	C	-0.470
6	H	0.141
7	H	0.143
8	H	0.136
9	H	0.147
10	H	0.150
11	H	0.144
12	H	0.146
13	H	0.146

	x	y	z	Total
	0.198	-0.044	0.000	0.203
CHELPG
AIM
ESP

	x	y	z
x	7.725	-1.150	0.000
y	-1.150	12.303	0.000
z	0.000	0.000	4.361

<r²>	130.546
(<r²>)^1/2	11.426

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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