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	hartrees
Energy at 0K	-195.040158
Energy at 298.15K	-195.047653
Nuclear repulsion energy	159.517682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3143	14.60
2	A'	3179	3136	12.02
3	A'	3101	3058	2.86
4	A'	3091	3048	8.42
5	A'	3082	3040	10.82
6	A'	3079	3037	16.77
7	A'	2977	2936	17.66
8	A'	1664	1641	2.04
9	A'	1628	1605	17.60
10	A'	1464	1444	6.14
11	A'	1419	1399	1.81
12	A'	1396	1377	2.48
13	A'	1371	1352	6.83
14	A'	1304	1286	1.06
15	A'	1285	1268	0.25
16	A'	1058	1043	4.42
17	A'	980	966	0.24
18	A'	943	930	0.83
19	A'	787	776	0.09
20	A'	519	512	0.24
21	A'	413	408	1.36
22	A'	269	266	0.79
23	A"	3038	2997	15.68
24	A"	1443	1423	7.44
25	A"	1037	1023	0.30
26	A"	992	979	15.32
27	A"	881	869	16.88
28	A"	874	862	58.36
29	A"	764	753	0.32
30	A"	620	612	0.00
31	A"	395	390	6.14
32	A"	195	193	0.58
33	A"	163	161	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.592	1.743	0.000
C2	0.000	0.525	0.000
C3	-0.828	-0.686	0.000
C4	-0.371	-1.956	0.000
C5	1.502	0.376	0.000
H6	-1.681	1.847	0.000
H7	-0.007	2.667	0.000
H8	-1.912	-0.514	0.000
H9	0.697	-2.192	0.000
H10	-1.059	-2.806	0.000
H11	2.002	1.356	0.000
H12	1.846	-0.186	0.886
H13	1.846	-0.186	-0.886

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3542	2.4409	3.7060	2.5006	1.0945	1.0937	2.6151	4.1407	4.5729	2.6226	3.2321	3.2321
C2	1.3542		1.4672	2.5090	1.5094	2.1385	2.1422	2.1763	2.8049	3.4952	2.1676	2.1672	2.1672
C3	2.4409	1.4672		1.3495	2.5606	2.6729	3.4526	1.0979	2.1427	2.1321	3.4897	2.8604	2.8604
C4	3.7060	2.5090	1.3495		2.9916	4.0222	4.6379	2.1103	1.0939	1.0929	4.0748	2.9722	2.9722
C5	2.5006	1.5094	2.5606	2.9916		3.5066	2.7434	3.5283	2.6912	4.0845	1.1000	1.1041	1.1041
H6	1.0945	2.1385	2.6729	4.0222	3.5066		1.8648	2.3721	4.6868	4.6940	3.7160	4.1660	4.1660
H7	1.0937	2.1422	3.4526	4.6379	2.7434	1.8648		3.7084	4.9098	5.5734	2.3990	3.5152	3.5152
H8	2.6151	2.1763	1.0979	2.1103	3.5283	2.3721	3.7084		3.1018	2.4453	4.3380	3.8746	3.8746
H9	4.1407	2.8049	2.1427	1.0939	2.6912	4.6868	4.9098	3.1018		1.8600	3.7803	2.4756	2.4756
H10	4.5729	3.4952	2.1321	1.0929	4.0845	4.6940	5.5734	2.4453	1.8600		5.1662	4.0106	4.0106
H11	2.6226	2.1676	3.4897	4.0748	1.1000	3.7160	2.3990	4.3380	3.7803	5.1662		1.7852	1.7852
H12	3.2321	2.1672	2.8604	2.9722	1.1041	4.1660	3.5152	3.8746	2.4756	4.0106	1.7852		1.7722
H13	3.2321	2.1672	2.8604	2.9722	1.1041	4.1660	3.5152	3.8746	2.4756	4.0106	1.7852	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.745	C1	C2	C5	121.578
C2	C1	H6	121.340	C2	C1	H7	121.755
C2	C3	C4	125.892	C2	C3	H8	115.327
C2	C5	H11	111.370	C2	C5	H12	111.089
C2	C5	H13	111.089	C3	C2	C5	118.677
C3	C4	H9	122.203	C3	C4	H10	121.253
C4	C3	H8	118.782	H6	C1	H7	116.905
H9	C4	H10	116.544	H11	C5	H12	108.180
H11	C5	H13	108.180	H12	C5	H13	106.752

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

using model chemistry: PBEPBE/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
1	C	-0.314
2	C	0.172
3	C	-0.067
4	C	-0.282
5	C	-0.434
6	H	0.107
7	H	0.106
8	H	0.092
9	H	0.107
10	H	0.112
11	H	0.124
12	H	0.138
13	H	0.138

	x	y	z
x	8.168	-0.730	0.000
y	-0.730	12.845	0.000
z	0.000	0.000	3.921

<r²>	132.331
(<r²>)^1/2	11.504

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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