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	hartrees
Energy at 0K	-194.869551
Energy at 298.15K	-194.877233
HF Energy	-194.029279
Nuclear repulsion energy	160.844603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3124	7.23
2	A'	3266	3112	7.79
3	A'	3186	3036	2.96
4	A'	3172	3023	9.53
5	A'	3169	3019	5.85
6	A'	3167	3018	11.14
7	A'	3062	2917	15.88
8	A'	1692	1612	2.23
9	A'	1645	1567	19.57
10	A'	1515	1444	7.08
11	A'	1464	1395	1.32
12	A'	1437	1370	2.90
13	A'	1411	1344	6.50
14	A'	1342	1278	0.51
15	A'	1315	1253	0.22
16	A'	1084	1033	2.72
17	A'	1007	959	0.18
18	A'	971	925	0.75
19	A'	805	767	0.15
20	A'	528	503	0.05
21	A'	416	397	1.55
22	A'	281	267	0.77
23	A"	3135	2988	9.45
24	A"	1497	1426	8.40
25	A"	1071	1021	0.71
26	A"	1018	970	18.41
27	A"	925	881	34.15
28	A"	914	871	37.21
29	A"	786	749	0.65
30	A"	643	613	0.22
31	A"	401	382	10.13
32	A"	219	209	0.34
33	A"	161	154	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.578	1.738	0.000
C2	0.000	0.526	0.000
C3	-0.831	-0.678	0.000
C4	-0.366	-1.934	0.000
C5	1.490	0.354	0.000
H6	-1.656	1.846	0.000
H7	0.009	2.647	0.000
H8	-1.904	-0.507	0.000
H9	0.693	-2.156	0.000
H10	-1.042	-2.778	0.000
H11	1.988	1.322	0.000
H12	1.814	-0.204	0.880
H13	1.814	-0.204	-0.880

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3428	2.4292	3.6785	2.4884	1.0830	1.0823	2.6074	4.0963	4.5398	2.5995	3.2047	3.2047
C2	1.3428		1.4633	2.4876	1.4997	2.1176	2.1209	2.1663	2.7702	3.4647	2.1410	2.1444	2.1444
C3	2.4292	1.4633		1.3398	2.5403	2.6552	3.4295	1.0860	2.1236	2.1106	3.4564	2.8280	2.8280
C4	3.6785	2.4876	1.3398		2.9463	3.9944	4.5967	2.0981	1.0823	1.0813	4.0177	2.9190	2.9190
C5	2.4884	1.4997	2.5403	2.9463		3.4815	2.7294	3.5013	2.6333	4.0276	1.0883	1.0912	1.0912
H6	1.0830	2.1176	2.6552	3.9944	3.4815		1.8477	2.3663	4.6405	4.6646	3.6811	4.1254	4.1254
H7	1.0823	2.1209	3.4295	4.5967	2.7294	1.8477		3.6891	4.8514	5.5259	2.3814	3.4874	3.4874
H8	2.6074	2.1663	1.0860	2.0981	3.5013	2.3663	3.6891		3.0764	2.4288	4.3001	3.8328	3.8328
H9	4.0963	2.7702	2.1236	1.0823	2.6333	4.6405	4.8514	3.0764		1.8438	3.7107	2.4164	2.4164
H10	4.5398	3.4647	2.1106	1.0813	4.0276	4.6646	5.5259	2.4288	1.8438		5.0979	3.9443	3.9443
H11	2.5995	2.1410	3.4564	4.0177	1.0883	3.6811	2.3814	4.3001	3.7107	5.0979		1.7699	1.7699
H12	3.2047	2.1444	2.8280	2.9190	1.0912	4.1254	3.4874	3.8328	2.4164	3.9443	1.7699		1.7591
H13	3.2047	2.1444	2.8280	2.9190	1.0912	4.1254	3.4874	3.8328	2.4164	3.9443	1.7699	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.863	C1	C2	C5	122.100
C2	C1	H6	121.236	C2	C1	H7	121.617
C2	C3	C4	125.045	C2	C3	H8	115.583
C2	C5	H11	110.639	C2	C5	H12	110.740
C2	C5	H13	110.740	C3	C2	C5	118.037
C3	C4	H9	122.141	C3	C4	H10	120.955
C4	C3	H8	119.372	H6	C1	H7	117.147
H9	C4	H10	116.904	H11	C5	H12	108.597
H11	C5	H13	108.597	H12	C5	H13	107.428

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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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