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	hartrees
Energy at 0K	-32.969246
Energy at 298.15K	-32.976892
Nuclear repulsion energy	85.683550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3145	44.00
2	A'	3235	3133	29.93
3	A'	3161	3061	9.36
4	A'	3148	3048	18.04
5	A'	3143	3044	8.80
6	A'	3132	3033	36.00
7	A'	3030	2935	32.48
8	A'	1693	1640	2.24
9	A'	1648	1596	31.65
10	A'	1514	1466	8.94
11	A'	1470	1424	2.44
12	A'	1442	1396	3.19
13	A'	1430	1384	10.13
14	A'	1347	1305	1.25
15	A'	1333	1291	1.38
16	A'	1085	1051	7.63
17	A'	1013	981	0.86
18	A'	966	935	0.39
19	A'	785	760	0.36
20	A'	527	511	0.34
21	A'	415	402	1.15
22	A'	272	263	0.96
23	A"	3099	3001	45.92
24	A"	1496	1449	12.39
25	A"	1081	1047	27.18
26	A"	1071	1037	17.02
27	A"	982	951	94.05
28	A"	966	935	86.31
29	A"	792	767	0.99
30	A"	653	633	0.18
31	A"	408	396	13.32
32	A"	194	188	0.56
33	A"	172	166	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.561	1.789	0.000
C2	0.000	0.532	0.000
C3	-0.889	-0.666	0.000
C4	-0.465	-1.971	0.000
C5	1.520	0.330	0.000
H6	-1.647	1.929	0.000
H7	0.052	2.695	0.000
H8	-1.965	-0.455	0.000
H9	0.594	-2.245	0.000
H10	-1.184	-2.797	0.000
H11	2.045	1.298	0.000
H12	1.845	-0.240	0.890
H13	1.845	-0.240	-0.890

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3763	2.4765	3.7611	2.5410	1.0951	1.0942	2.6469	4.1954	4.6279	2.6521	3.2699	3.2699
C2	1.3763		1.4920	2.5459	1.5331	2.1598	2.1641	2.1992	2.8393	3.5333	2.1842	2.1886	2.1886
C3	2.4765	1.4920		1.3725	2.6071	2.7033	3.4906	1.0965	2.1662	2.1514	3.5315	2.9067	2.9067
C4	3.7611	2.5459	1.3725		3.0392	4.0753	4.6951	2.1331	1.0937	1.0951	4.1221	3.0209	3.0209
C5	2.5410	1.5331	2.6071	3.0392		3.5476	2.7839	3.5725	2.7363	4.1342	1.1015	1.1055	1.1055
H6	1.0951	2.1598	2.7033	4.0753	3.5476		1.8635	2.4050	4.7372	4.7486	3.7460	4.2055	4.2055
H7	1.0942	2.1641	3.4906	4.6951	2.7839	1.8635		3.7406	4.9697	5.6297	2.4347	3.5526	3.5526
H8	2.6469	2.1992	1.0965	2.1331	3.5725	2.4050	3.7406		3.1230	2.4690	4.3772	3.9185	3.9185
H9	4.1954	2.8393	2.1662	1.0937	2.7363	4.7372	4.9697	3.1230		1.8620	3.8287	2.5253	2.5253
H10	4.6279	3.5333	2.1514	1.0951	4.1342	4.7486	5.6297	2.4690	1.8620		5.2155	4.0629	4.0629
H11	2.6521	2.1842	3.5315	4.1221	1.1015	3.7460	2.4347	4.3772	3.8287	5.2155		1.7880	1.7880
H12	3.2699	2.1886	2.9067	3.0209	1.1055	4.2055	3.5526	3.9185	2.5253	4.0629	1.7880		1.7799
H13	3.2699	2.1886	2.9067	3.0209	1.1055	4.2055	3.5526	3.9185	2.5253	4.0629	1.7880	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.351	C1	C2	C5	121.614
C2	C1	H6	121.416	C2	C1	H7	121.906
C2	C3	C4	125.396	C2	C3	H8	115.494
C2	C5	H11	110.941	C2	C5	H12	111.045
C2	C5	H13	111.045	C3	C2	C5	119.035
C3	C4	H9	122.486	C3	C4	H10	120.941
C4	C3	H8	119.110	H6	C1	H7	116.678
H9	C4	H10	116.573	H11	C5	H12	108.222
H11	C5	H13	108.222	H12	C5	H13	107.224

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

using model chemistry: B3LYP/CEP-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
1	C	-0.895
2	C	0.437
3	C	-0.093
4	C	-0.663
5	C	-0.382
6	H	0.209
7	H	0.229
8	H	0.303
9	H	0.218
10	H	0.179
11	H	0.175
12	H	0.142
13	H	0.142

	x	y	z	Total
	0.301	-0.041	0.000	0.304
CHELPG
AIM
ESP

	x	y	z
x	7.515	-1.037	0.000
y	-1.037	13.504	0.000
z	0.000	0.000	4.155

<r²>	112.525
(<r²>)^1/2	10.608

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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