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	hartrees
Energy at 0K	-195.294206
Energy at 298.15K	-195.301315
Nuclear repulsion energy	156.869468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3017	18.48
2	A₁	3132	3007	12.13
3	A₁	3033	2913	64.99
4	A₁	2078	1995	20.96
5	A₁	1543	1482	0.46
6	A₁	1501	1441	2.58
7	A₁	1441	1384	2.84
8	A₁	1334	1281	18.63
9	A₁	1038	997	7.36
10	A₁	739	710	0.02
11	A₁	340	327	0.15
12	A₂	3077	2955	0.00
13	A₂	1505	1445	0.00
14	A₂	1016	975	0.00
15	A₂	616	592	0.00
16	A₂	168	162	0.00
17	B₁	3197	3070	9.23
18	B₁	3079	2957	54.68
19	B₁	1520	1459	13.68
20	B₁	1112	1068	0.34
21	B₁	1041	1000	0.26
22	B₁	468	450	0.34
23	B₁	270	259	3.77
24	B₁	182	175	1.04
25	B₂	3141	3016	20.65
26	B₂	3029	2908	18.28
27	B₂	1514	1454	5.88
28	B₂	1425	1369	1.65
29	B₂	1220	1172	4.84
30	B₂	977	938	0.16
31	B₂	871	836	48.87
32	B₂	611	587	7.52
33	B₂	187	179	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.242
C2	0.000	0.000	0.934
H3	-0.926	0.000	2.817
H4	0.926	0.000	2.817
C5	0.000	0.000	-0.377
C6	0.000	1.289	-1.173
C7	0.000	-1.289	-1.173
H8	0.000	2.167	-0.522
H9	0.000	-2.167	-0.522
H10	0.883	1.341	-1.826
H11	-0.883	1.341	-1.826
H12	-0.883	-1.341	-1.826
H13	0.883	-1.341	-1.826

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3082	1.0894	1.0894	2.6198	3.6509	3.6509	3.5128	3.5128	4.3734	4.3734	4.3734	4.3734
C2	1.3082		2.0978	2.0978	1.3116	2.4706	2.4706	2.6110	2.6110	3.1929	3.1929	3.1929	3.1929
H3	1.0894	2.0978		1.8516	3.3256	4.2941	4.2941	4.0868	4.0868	5.1594	4.8323	4.8323	5.1594
H4	1.0894	2.0978	1.8516		3.3256	4.2941	4.2941	4.0868	4.0868	4.8323	5.1594	5.1594	4.8323
C5	2.6198	1.3116	3.3256	3.3256		1.5149	1.5149	2.1718	2.1718	2.1622	2.1622	2.1622	2.1622
C6	3.6509	2.4706	4.2941	4.2941	1.5149		2.5779	1.0930	3.5166	1.0986	1.0986	2.8500	2.8500
C7	3.6509	2.4706	4.2941	4.2941	1.5149	2.5779		3.5166	1.0930	2.8500	2.8500	1.0986	1.0986
H8	3.5128	2.6110	4.0868	4.0868	2.1718	1.0930	3.5166		4.3338	1.7773	1.7773	3.8451	3.8451
H9	3.5128	2.6110	4.0868	4.0868	2.1718	3.5166	1.0930	4.3338		3.8451	3.8451	1.7773	1.7773
H10	4.3734	3.1929	5.1594	4.8323	2.1622	1.0986	2.8500	1.7773	3.8451		1.7651	3.2113	2.6827
H11	4.3734	3.1929	4.8323	5.1594	2.1622	1.0986	2.8500	1.7773	3.8451	1.7651		2.6827	3.2113
H12	4.3734	3.1929	4.8323	5.1594	2.1622	2.8500	1.0986	3.8451	1.7773	3.2113	2.6827		1.7651
H13	4.3734	3.1929	5.1594	4.8323	2.1622	2.8500	1.0986	3.8451	1.7773	2.6827	3.2113	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.811
C2	C1	H4	121.811	C2	C5	C6	121.699
C2	C5	C7	121.699	H3	C1	H4	116.377
C5	C6	H8	111.745	C5	C6	H10	110.640
C5	C6	H11	110.640	C5	C7	H9	111.745
C5	C7	H12	110.640	C5	C7	H13	110.640
C6	C5	C7	116.603	H8	C6	H10	108.376
H8	C6	H11	108.376	H9	C7	H12	108.376
H9	C7	H13	108.376	H10	C6	H11	106.900
H12	C7	H13	106.900

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	C	-0.550	-0.354	-0.443
2	C	0.283	0.032	-0.003
3	H	0.158	0.138	0.175
4	H	0.158	0.138	0.174
5	C	-0.021	0.009	0.229
6	C	-0.484	-0.129	-0.471
7	C	-0.484	-0.129	-0.471
8	H	0.163	0.041	0.134
9	H	0.163	0.041	0.134
10	H	0.153	0.053	0.136
11	H	0.153	0.053	0.135
12	H	0.153	0.053	0.135
13	H	0.153	0.053	0.136

	x	y	z	Total
	0.000	0.000	-0.578	0.578
CHELPG	0.000	0.000	-0.592	0.592
AIM
ESP	0.013	0.000	-0.592	0.592

<r²>	143.179
(<r²>)^1/2	11.966

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

using model chemistry: B3LYP/6-31G*

States and conformations

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