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	hartrees
Energy at 0K	-195.245772
Energy at 298.15K	-195.253410
Nuclear repulsion energy	160.018529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3142	11.22
2	A'	3249	3135	9.73
3	A'	3166	3055	3.86
4	A'	3155	3044	13.43
5	A'	3151	3040	2.65
6	A'	3146	3036	13.66
7	A'	3040	2933	18.92
8	A'	1718	1658	2.07
9	A'	1673	1615	23.01
10	A'	1469	1418	5.80
11	A'	1432	1382	4.40
12	A'	1417	1367	2.40
13	A'	1388	1340	7.06
14	A'	1328	1282	0.81
15	A'	1306	1260	0.21
16	A'	1075	1038	4.80
17	A'	995	960	0.31
18	A'	962	929	0.85
19	A'	804	776	0.10
20	A'	531	512	0.18
21	A'	420	406	1.44
22	A'	273	264	0.89
23	A"	3109	3000	13.59
24	A"	1449	1398	7.76
25	A"	1054	1017	0.05
26	A"	1026	990	13.87
27	A"	924	892	27.87
28	A"	915	883	42.92
29	A"	785	757	0.31
30	A"	640	617	0.01
31	A"	410	395	7.88
32	A"	204	197	0.47
33	A"	163	157	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.599	1.731	0.000
C2	0.000	0.525	0.000
C3	-0.821	-0.690	0.000
C4	-0.363	-1.952	0.000
C5	1.497	0.386	0.000
H6	-1.688	1.823	0.000
H7	-0.020	2.658	0.000
H8	-1.904	-0.523	0.000
H9	0.704	-2.186	0.000
H10	-1.051	-2.800	0.000
H11	1.989	1.368	0.000
H12	1.843	-0.172	0.886
H13	1.843	-0.172	-0.886

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3462	2.4315	3.6900	2.4896	1.0933	1.0927	2.6052	4.1276	4.5531	2.6125	3.2197	3.2197
C2	1.3462		1.4667	2.5031	1.5030	2.1293	2.1329	2.1737	2.8007	3.4870	2.1600	2.1604	2.1604
C3	2.4315	1.4667		1.3417	2.5551	2.6588	3.4427	1.0960	2.1358	2.1218	3.4830	2.8549	2.8549
C4	3.6900	2.5031	1.3417		2.9870	4.0003	4.6222	2.1009	1.0928	1.0922	4.0684	2.9699	2.9699
C5	2.4896	1.5030	2.5551	2.9870		3.4938	2.7317	3.5201	2.6909	4.0792	1.0987	1.1026	1.1026
H6	1.0933	2.1293	2.6588	4.0003	3.4938		1.8652	2.3564	4.6682	4.6662	3.7047	4.1512	4.1512
H7	1.0927	2.1329	3.4427	4.6222	2.7317	1.8652		3.6974	4.8975	5.5541	2.3872	3.5019	3.5019
H8	2.6052	2.1737	1.0960	2.1009	3.5201	2.3564	3.6974		3.0929	2.4306	4.3280	3.8665	3.8665
H9	4.1276	2.8007	2.1358	1.0928	2.6909	4.6682	4.8975	3.0929		1.8600	3.7789	2.4775	2.4775
H10	4.5531	3.4870	2.1218	1.0922	4.0792	4.6662	5.5541	2.4306	1.8600		5.1588	4.0087	4.0087
H11	2.6125	2.1600	3.4830	4.0684	1.0987	3.7047	2.3872	4.3280	3.7789	5.1588		1.7824	1.7824
H12	3.2197	2.1604	2.8549	2.9699	1.1026	4.1512	3.5019	3.8665	2.4775	4.0087	1.7824		1.7715
H13	3.2197	2.1604	2.8549	2.9699	1.1026	4.1512	3.5019	3.8665	2.4775	4.0087	1.7824	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.569	C1	C2	C5	121.710
C2	C1	H6	121.228	C2	C1	H7	121.639
C2	C3	C4	126.023	C2	C3	H8	115.274
C2	C5	H11	111.298	C2	C5	H12	111.092
C2	C5	H13	111.092	C3	C2	C5	118.720
C3	C4	H9	122.315	C3	C4	H10	120.990
C4	C3	H8	118.703	H6	C1	H7	117.133
H9	C4	H10	116.696	H11	C5	H12	108.141
H11	C5	H13	108.141	H12	C5	H13	106.903

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.001
2	C	-0.208
3	C	-0.044
4	C	-0.039
5	C	-0.017
6	H	0.032
7	H	0.032
8	H	0.001
9	H	0.034
10	H	0.044
11	H	0.040
12	H	0.062
13	H	0.062

	x	y	z	Total
	0.287	-0.011	0.000	0.287
CHELPG
AIM
ESP

<r²>	131.766
(<r²>)^1/2	11.479

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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