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	hartrees
Energy at 0K	-195.210575
Energy at 298.15K	-195.218113
Nuclear repulsion energy	159.337793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3140	16.78
2	A'	3150	3133	13.15
3	A'	3081	3064	3.66
4	A'	3070	3053	9.93
5	A'	3057	3040	13.11
6	A'	3042	3026	18.70
7	A'	2954	2938	20.08
8	A'	1637	1628	2.04
9	A'	1607	1598	16.61
10	A'	1467	1459	4.50
11	A'	1426	1418	1.34
12	A'	1397	1389	1.55
13	A'	1373	1365	2.03
14	A'	1298	1290	0.06
15	A'	1289	1282	2.08
16	A'	1064	1058	2.88
17	A'	988	983	0.14
18	A'	938	933	1.12
19	A'	771	766	0.07
20	A'	521	518	0.07
21	A'	416	414	1.78
22	A'	269	268	0.88
23	A"	2999	2983	19.09
24	A"	1445	1437	5.01
25	A"	1045	1039	0.01
26	A"	1007	1001	11.01
27	A"	893	888	3.80
28	A"	887	882	55.21
29	A"	770	766	0.24
30	A"	628	624	0.01
31	A"	404	401	4.34
32	A"	198	197	0.34
33	A"	164	163	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.588	1.744	0.000
C2	0.000	0.526	0.000
C3	-0.828	-0.688	0.000
C4	-0.383	-1.960	0.000
C5	1.511	0.379	0.000
H6	-1.675	1.852	0.000
H7	-0.005	2.666	0.000
H8	-1.909	-0.509	0.000
H9	0.679	-2.209	0.000
H10	-1.076	-2.803	0.000
H11	2.007	1.359	0.000
H12	1.857	-0.181	0.885
H13	1.857	-0.181	-0.885

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3519	2.4432	3.7090	2.5035	1.0921	1.0914	2.6112	4.1503	4.5724	2.6233	3.2354	3.2354
C2	1.3519		1.4696	2.5156	1.5178	2.1359	2.1400	2.1718	2.8179	3.4986	2.1729	2.1756	2.1756
C3	2.4432	1.4696		1.3475	2.5703	2.6770	3.4536	1.0959	2.1410	2.1294	3.4968	2.8723	2.8723
C4	3.7090	2.5156	1.3475		3.0093	4.0243	4.6416	2.1056	1.0912	1.0909	4.0903	2.9944	2.9944
C5	2.5035	1.5178	2.5703	3.0093		3.5096	2.7444	3.5330	2.7176	4.1002	1.0992	1.1032	1.1032
H6	1.0921	2.1359	2.6770	4.0243	3.5096		1.8576	2.3720	4.6932	4.6928	3.7146	4.1704	4.1704
H7	1.0914	2.1400	3.4536	4.6416	2.7444	1.8576		3.7021	4.9227	5.5728	2.3995	3.5160	3.5160
H8	2.6112	2.1718	1.0959	2.1056	3.5330	2.3720	3.7021		3.0965	2.4406	4.3389	3.8828	3.8828
H9	4.1503	2.8179	2.1410	1.0912	2.7176	4.6932	4.9227	3.0965		1.8528	3.8070	2.5062	2.5062
H10	4.5724	3.4986	2.1294	1.0909	4.1002	4.6928	5.5728	2.4406	1.8528		5.1795	4.0321	4.0321
H11	2.6233	2.1729	3.4968	4.0903	1.0992	3.7146	2.3995	4.3389	3.8070	5.1795		1.7832	1.7832
H12	3.2354	2.1756	2.8723	2.9944	1.1032	4.1704	3.5160	3.8828	2.5062	4.0321	1.7832		1.7702
H13	3.2354	2.1756	2.8723	2.9944	1.1032	4.1704	3.5160	3.8828	2.5062	4.0321	1.7832	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.917	C1	C2	C5	121.373
C2	C1	H6	121.470	C2	C1	H7	121.941
C2	C3	C4	126.440	C2	C3	H8	114.890
C2	C5	H11	111.260	C2	C5	H12	111.226
C2	C5	H13	111.226	C3	C2	C5	118.710
C3	C4	H9	122.443	C3	C4	H10	121.327
C4	C3	H8	118.670	H6	C1	H7	116.589
H9	C4	H10	116.230	H11	C5	H12	108.124
H11	C5	H13	108.124	H12	C5	H13	106.694

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

using model chemistry: BLYP/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	-0.382
2	C	0.425
3	C	-0.020
4	C	-0.312
5	C	-0.467
6	H	0.087
7	H	0.089
8	H	0.061
9	H	0.088
10	H	0.094
11	H	0.103
12	H	0.116
13	H	0.116

	x	y	z	Total
	0.253	0.006	0.000	0.253
CHELPG
AIM
ESP

	x	y	z
x	8.403	-0.649	0.000
y	-0.649	12.985	0.000
z	0.000	0.000	4.442

<r²>	132.989
(<r²>)^1/2	11.532

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

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

States and conformations

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