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	hartrees
Energy at 0K	-194.128350
Energy at 298.15K	-194.135866
Nuclear repulsion energy	158.843551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3142	19.91
2	A'	3155	3134	13.90
3	A'	3087	3067	4.12
4	A'	3076	3056	9.78
5	A'	3064	3044	9.83
6	A'	3051	3031	16.94
7	A'	2969	2949	15.79
8	A'	1637	1627	1.60
9	A'	1617	1606	14.46
10	A'	1527	1517	7.91
11	A'	1472	1463	1.16
12	A'	1438	1429	2.90
13	A'	1418	1409	4.67
14	A'	1335	1326	0.13
15	A'	1292	1284	2.49
16	A'	1094	1087	5.36
17	A'	1025	1018	0.45
18	A'	935	929	0.77
19	A'	753	748	0.17
20	A'	534	531	0.36
21	A'	425	422	0.83
22	A'	273	271	0.60
23	A"	3012	2992	20.53
24	A"	1516	1506	7.35
25	A"	1078	1071	1.95
26	A"	1001	994	17.92
27	A"	902	896	41.12
28	A"	891	885	55.08
29	A"	765	760	0.51
30	A"	623	619	0.03
31	A"	385	383	8.82
32	A"	187	186	0.50
33	A"	154	153	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.577	1.756	0.000
C2	0.000	0.530	0.000
C3	-0.842	-0.687	0.000
C4	-0.392	-1.959	0.000
C5	1.520	0.363	0.000
H6	-1.663	1.875	0.000
H7	0.018	2.672	0.000
H8	-1.923	-0.504	0.000
H9	0.673	-2.201	0.000
H10	-1.080	-2.807	0.000
H11	2.019	1.344	0.000
H12	1.850	-0.199	0.892
H13	1.850	-0.199	-0.892

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3549	2.4574	3.7201	2.5175	1.0931	1.0920	2.6308	4.1495	4.5904	2.6279	3.2411	3.2411
C2	1.3549		1.4801	2.5201	1.5294	2.1391	2.1421	2.1835	2.8126	3.5072	2.1768	2.1791	2.1791
C3	2.4574	1.4801		1.3500	2.5855	2.6903	3.4674	1.0960	2.1422	2.1330	3.5089	2.8779	2.8779
C4	3.7201	2.5201	1.3500		3.0082	4.0399	4.6496	2.1127	1.0919	1.0917	4.0896	2.9867	2.9867
C5	2.5175	1.5294	2.5855	3.0082		3.5244	2.7549	3.5509	2.7001	4.0999	1.1006	1.1043	1.1043
H6	1.0931	2.1391	2.6903	4.0399	3.5244		1.8604	2.3934	4.6981	4.7179	3.7201	4.1760	4.1760
H7	1.0920	2.1421	3.4674	4.6496	2.7549	1.8604		3.7222	4.9167	5.5877	2.4015	3.5204	3.5204
H8	2.6308	2.1835	1.0960	2.1127	3.5509	2.3934	3.7222		3.1016	2.4520	4.3537	3.8890	3.8890
H9	4.1495	2.8126	2.1422	1.0919	2.7001	4.6981	4.9167	3.1016		1.8552	3.7918	2.4876	2.4876
H10	4.5904	3.5072	2.1330	1.0917	4.0999	4.7179	5.5877	2.4520	1.8552		5.1801	4.0227	4.0227
H11	2.6279	2.1768	3.5089	4.0896	1.1006	3.7201	2.4015	4.3537	3.7918	5.1801		1.7901	1.7901
H12	3.2411	2.1791	2.8779	2.9867	1.1043	4.1760	3.5204	3.8890	2.4876	4.0227	1.7901		1.7836
H13	3.2411	2.1791	2.8779	2.9867	1.1043	4.1760	3.5204	3.8890	2.4876	4.0227	1.7901	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.115	C1	C2	C5	121.460
C2	C1	H6	121.445	C2	C1	H7	121.829
C2	C3	C4	125.798	C2	C3	H8	115.091
C2	C5	H11	110.662	C2	C5	H12	110.625
C2	C5	H13	110.625	C3	C2	C5	118.425
C3	C4	H9	122.277	C3	C4	H10	121.388
C4	C3	H8	119.110	H6	C1	H7	116.726
H9	C4	H10	116.335	H11	C5	H12	108.560
H11	C5	H13	108.560	H12	C5	H13	107.718

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

using model chemistry: BLYP/3-21G*

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	-0.348
2	C	0.029
3	C	-0.158
4	C	-0.352
5	C	-0.577
6	H	0.166
7	H	0.166
8	H	0.163
9	H	0.169
10	H	0.171
11	H	0.184
12	H	0.194
13	H	0.194

	x	y	z	Total
	0.263	-0.016	0.000	0.264
CHELPG
AIM
ESP

<r²>	133.540
(<r²>)^1/2	11.556

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

using model chemistry: BLYP/3-21G*

States and conformations

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