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	hartrees
Energy at 0K	-193.327201
Energy at 298.15K	-193.334840
HF Energy	-192.877667
Nuclear repulsion energy	159.189420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3105	14.76
2	A'	3248	3090	13.78
3	A'	3183	3028	3.61
4	A'	3164	3010	8.81
5	A'	3158	3004	11.84
6	A'	3152	2999	12.13
7	A'	3077	2927	11.81
8	A'	1692	1609	0.92
9	A'	1657	1577	7.44
10	A'	1600	1522	7.90
11	A'	1539	1464	0.41
12	A'	1493	1420	4.47
13	A'	1481	1409	3.75
14	A'	1380	1313	0.11
15	A'	1338	1273	1.57
16	A'	1138	1082	5.99
17	A'	1065	1013	0.56
18	A'	968	921	0.28
19	A'	767	729	0.23
20	A'	551	524	0.35
21	A'	437	416	0.63
22	A'	287	273	0.46
23	A"	3142	2989	16.44
24	A"	1584	1507	6.93
25	A"	1128	1073	0.70
26	A"	1027	977	24.52
27	A"	942	896	46.90
28	A"	924	879	45.09
29	A"	791	752	1.02
30	A"	643	612	0.20
31	A"	386	367	9.76
32	A"	205	195	0.36
33	A"	133	127	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.572	1.755	0.000
C2	0.000	0.532	0.000
C3	-0.847	-0.687	0.000
C4	-0.388	-1.955	0.000
C5	1.517	0.358	0.000
H6	-1.653	1.879	0.000
H7	0.021	2.666	0.000
H8	-1.924	-0.515	0.000
H9	0.672	-2.190	0.000
H10	-1.067	-2.802	0.000
H11	2.005	1.338	0.000
H12	1.843	-0.195	0.888
H13	1.843	-0.195	-0.888

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3508	2.4577	3.7148	2.5132	1.0878	1.0867	2.6416	4.1365	4.5838	2.6114	3.2293	3.2293
C2	1.3508		1.4840	2.5167	1.5268	2.1327	2.1343	2.1900	2.8030	3.5002	2.1616	2.1713	2.1713
C3	2.4577	1.4840		1.3482	2.5844	2.6900	3.4633	1.0912	2.1364	2.1261	3.4981	2.8749	2.8749
C4	3.7148	2.5167	1.3482		2.9967	4.0374	4.6388	2.1058	1.0860	1.0856	4.0712	2.9771	2.9771
C5	2.5132	1.5268	2.5844	2.9967		3.5159	2.7502	3.5499	2.6841	4.0822	1.0950	1.0964	1.0964
H6	1.0878	2.1327	2.6900	4.0374	3.5159		1.8494	2.4088	4.6863	4.7174	3.6983	4.1612	4.1612
H7	1.0867	2.1343	3.4633	4.6388	2.7502	1.8494		3.7276	4.8989	5.5748	2.3879	3.5067	3.5067
H8	2.6416	2.1900	1.0912	2.1058	3.5499	2.4088	3.7276		3.0899	2.4426	4.3444	3.8835	3.8835
H9	4.1365	2.8030	2.1364	1.0860	2.6841	4.6863	4.8989	3.0899		1.8443	3.7713	2.4771	2.4771
H10	4.5838	3.5002	2.1261	1.0856	4.0822	4.7174	5.5748	2.4426	1.8443		5.1558	4.0066	4.0066
H11	2.6114	2.1616	3.4981	4.0712	1.0950	3.6983	2.3879	4.3444	3.7713	5.1558		1.7798	1.7798
H12	3.2293	2.1713	2.8749	2.9771	1.0964	4.1612	3.5067	3.8835	2.4771	4.0066	1.7798		1.7766
H13	3.2293	2.1713	2.8749	2.9771	1.0964	4.1612	3.5067	3.8835	2.4771	4.0066	1.7798	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.146	C1	C2	C5	121.588
C2	C1	H6	121.608	C2	C1	H7	121.859
C2	C3	C4	125.329	C2	C3	H8	115.673
C2	C5	H11	109.982	C2	C5	H12	110.664
C2	C5	H13	110.664	C3	C2	C5	118.266
C3	C4	H9	122.359	C3	C4	H10	121.380
C4	C3	H8	118.997	H6	C1	H7	116.533
H9	C4	H10	116.262	H11	C5	H12	108.616
H11	C5	H13	108.616	H12	C5	H13	108.235

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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