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	hartrees
Energy at 0K	-194.635140
Energy at 298.15K	-194.642786
HF Energy	-193.955908
Nuclear repulsion energy	160.155291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3098	14.92
2	A'	3289	3087	13.95
3	A'	3222	3024	3.33
4	A'	3208	3011	8.09
5	A'	3201	3004	9.33
6	A'	3191	2995	17.80
7	A'	3097	2907	15.22
8	A'	1773	1664	0.94
9	A'	1719	1613	11.47
10	A'	1562	1466	6.96
11	A'	1512	1419	0.52
12	A'	1485	1394	4.23
13	A'	1465	1375	6.39
14	A'	1378	1294	0.55
15	A'	1363	1279	0.31
16	A'	1121	1052	4.53
17	A'	1039	975	0.30
18	A'	994	933	0.30
19	A'	813	763	0.16
20	A'	542	509	0.13
21	A'	431	404	1.23
22	A'	287	270	0.73
23	A"	3163	2969	17.58
24	A"	1540	1446	7.53
25	A"	1101	1033	0.04
26	A"	1026	963	20.23
27	A"	926	869	40.30
28	A"	911	856	43.26
29	A"	787	739	0.82
30	A"	647	608	0.18
31	A"	395	371	6.50
32	A"	212	199	0.32
33	A"	142	133	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.588	1.734	0.000
C2	0.000	0.528	0.000
C3	-0.831	-0.690	0.000
C4	-0.368	-1.947	0.000
C5	1.501	0.376	0.000
H6	-1.670	1.841	0.000
H7	-0.011	2.654	0.000
H8	-1.908	-0.524	0.000
H9	0.692	-2.179	0.000
H10	-1.046	-2.794	0.000
H11	1.989	1.354	0.000
H12	1.838	-0.178	0.883
H13	1.838	-0.178	-0.883

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3420	2.4357	3.6871	2.4915	1.0866	1.0859	2.6153	4.1175	4.5511	2.6051	3.2127	3.2127
C2	1.3420		1.4740	2.5015	1.5082	2.1241	2.1261	2.1788	2.7943	3.4826	2.1535	2.1575	2.1575
C3	2.4357	1.4740		1.3396	2.5635	2.6656	3.4425	1.0897	2.1307	2.1155	3.4824	2.8571	2.8571
C4	3.6871	2.5015	1.3396		2.9808	4.0047	4.6142	2.0967	1.0854	1.0852	4.0554	2.9616	2.9616
C5	2.4915	1.5082	2.5635	2.9808		3.4922	2.7339	3.5254	2.6801	4.0660	1.0929	1.0956	1.0956
H6	1.0866	2.1241	2.6656	4.0047	3.4922		1.8471	2.3766	4.6626	4.6766	3.6908	4.1421	4.1421
H7	1.0859	2.1261	3.4425	4.6142	2.7339	1.8471		3.7009	4.8841	5.5453	2.3856	3.4955	3.4955
H8	2.6153	2.1788	1.0897	2.0967	3.5254	2.3766	3.7009		3.0826	2.4285	4.3258	3.8640	3.8640
H9	4.1175	2.7943	2.1307	1.0854	2.6801	4.6626	4.8841	3.0826		1.8434	3.7635	2.4690	2.4690
H10	4.5511	3.4826	2.1155	1.0852	4.0660	4.6766	5.5453	2.4285	1.8434		5.1393	3.9919	3.9919
H11	2.6051	2.1535	3.4824	4.0554	1.0929	3.6908	2.3856	4.3258	3.7635	5.1393		1.7746	1.7746
H12	3.2127	2.1575	2.8571	2.9616	1.0956	4.1421	3.4955	3.8640	2.4690	3.9919	1.7746		1.7657
H13	3.2127	2.1575	2.8571	2.9616	1.0956	4.1421	3.4955	3.8640	2.4690	3.9919	1.7746	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.675	C1	C2	C5	121.781
C2	C1	H6	121.640	C2	C1	H7	121.894
C2	C3	C4	125.451	C2	C3	H8	115.580
C2	C5	H11	110.762	C2	C5	H12	110.923
C2	C5	H13	110.923	C3	C2	C5	118.543
C3	C4	H9	122.613	C3	C4	H10	121.129
C4	C3	H8	118.968	H6	C1	H7	116.467
H9	C4	H10	116.258	H11	C5	H12	108.363
H11	C5	H13	108.363	H12	C5	H13	107.386

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

using model chemistry: MP3/6-31G*

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

using model chemistry: MP3/6-31G*

States and conformations

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