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	hartrees
Energy at 0K	-194.777374
Energy at 298.15K	-194.784973
Nuclear repulsion energy	159.775624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3105	16.44
2	A'	3245	3096	14.46
3	A'	3175	3029	5.67
4	A'	3162	3017	14.17
5	A'	3158	3013	3.61
6	A'	3142	2998	20.18
7	A'	3050	2910	19.93
8	A'	1728	1649	1.21
9	A'	1671	1594	16.77
10	A'	1525	1455	6.15
11	A'	1479	1411	0.60
12	A'	1453	1387	3.36
13	A'	1431	1365	4.05
14	A'	1347	1285	0.77
15	A'	1329	1268	0.24
16	A'	1097	1046	3.02
17	A'	1018	972	0.15
18	A'	975	930	0.41
19	A'	798	761	0.13
20	A'	532	508	0.06
21	A'	421	402	1.42
22	A'	282	269	0.69
23	A"	3112	2969	21.14
24	A"	1505	1436	6.88
25	A"	1079	1030	0.62
26	A"	1009	963	20.04
27	A"	906	864	39.62
28	A"	893	852	33.15
29	A"	768	733	0.70
30	A"	633	604	0.26
31	A"	387	369	8.52
32	A"	208	198	0.31
33	A"	139	132	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.588	1.741	0.000
C2	0.000	0.529	0.000
C3	-0.834	-0.691	0.000
C4	-0.370	-1.952	0.000
C5	1.504	0.375	0.000
H6	-1.671	1.842	0.000
H7	-0.004	2.658	0.000
H8	-1.912	-0.525	0.000
H9	0.693	-2.179	0.000
H10	-1.051	-2.799	0.000
H11	1.994	1.354	0.000
H12	1.838	-0.181	0.885
H13	1.838	-0.181	-0.885

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3467	2.4442	3.6996	2.4982	1.0877	1.0871	2.6243	4.1236	4.5629	2.6102	3.2188	3.2188
C2	1.3467		1.4781	2.5089	1.5120	2.1252	2.1285	2.1833	2.7953	3.4897	2.1574	2.1601	2.1601
C3	2.4442	1.4781		1.3444	2.5702	2.6680	3.4500	1.0903	2.1326	2.1187	3.4898	2.8613	2.8613
C4	3.6996	2.5089	1.3444		2.9881	4.0118	4.6245	2.1016	1.0868	1.0865	4.0640	2.9659	2.9659
C5	2.4982	1.5120	2.5702	2.9881		3.4976	2.7355	3.5328	2.6796	4.0746	1.0941	1.0971	1.0971
H6	1.0877	2.1252	2.6680	4.0118	3.4976		1.8557	2.3797	4.6648	4.6823	3.6968	4.1461	4.1461
H7	1.0871	2.1285	3.4500	4.6245	2.7355	1.8557		3.7108	4.8863	5.5558	2.3851	3.4974	3.4974
H8	2.6243	2.1833	1.0903	2.1016	3.5328	2.3797	3.7108		3.0860	2.4312	4.3340	3.8686	3.8686
H9	4.1236	2.7953	2.1326	1.0868	2.6796	4.6648	4.8863	3.0860		1.8513	3.7642	2.4670	2.4670
H10	4.5629	3.4897	2.1187	1.0865	4.0746	4.6823	5.5558	2.4312	1.8513		5.1490	3.9981	3.9981
H11	2.6102	2.1574	3.4898	4.0640	1.0941	3.6968	2.3851	4.3340	3.7642	5.1490		1.7781	1.7781
H12	3.2188	2.1601	2.8613	2.9659	1.0971	4.1461	3.4974	3.8686	2.4670	3.9981	1.7781		1.7696
H13	3.2188	2.1601	2.8613	2.9659	1.0971	4.1461	3.4974	3.8686	2.4670	3.9981	1.7781	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.749	C1	C2	C5	121.723
C2	C1	H6	121.252	C2	C1	H7	121.617
C2	C3	C4	125.402	C2	C3	H8	115.611
C2	C5	H11	110.729	C2	C5	H12	110.768
C2	C5	H13	110.768	C3	C2	C5	118.527
C3	C4	H9	122.249	C3	C4	H10	120.923
C4	C3	H8	118.987	H6	C1	H7	117.131
H9	C4	H10	116.828	H11	C5	H12	108.479
H11	C5	H13	108.479	H12	C5	H13	107.514

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

using model chemistry: QCISD/6-311G**

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

using model chemistry: QCISD/6-311G**

States and conformations

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