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	hartrees
Energy at 0K	-194.664605
Energy at 298.15K	-194.671724
HF Energy	-193.950206
Nuclear repulsion energy	157.355210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3028	18.93
2	A₁	3222	3010	5.79
3	A₁	3117	2912	42.12
4	A₁	2084	1948	8.65
5	A₁	1571	1468	0.00
6	A₁	1528	1427	0.85
7	A₁	1464	1368	1.68
8	A₁	1351	1262	11.90
9	A₁	1054	985	7.15
10	A₁	754	705	0.02
11	A₁	344	321	0.09
12	A₂	3196	2986	0.00
13	A₂	1535	1434	0.00
14	A₂	1035	967	0.00
15	A₂	635	593	0.00
16	A₂	168	157	0.00
17	B₁	3312	3094	4.85
18	B₁	3197	2987	41.17
19	B₁	1551	1449	12.59
20	B₁	1131	1057	0.00
21	B₁	1050	981	0.28
22	B₁	440	411	0.52
23	B₁	265	247	3.87
24	B₁	172	161	1.08
25	B₂	3239	3027	13.40
26	B₂	3115	2910	17.76
27	B₂	1548	1447	5.09
28	B₂	1448	1353	2.38
29	B₂	1264	1181	3.62
30	B₂	1000	935	0.33
31	B₂	883	825	47.07
32	B₂	604	564	7.44
33	B₂	181	169	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.245
C2	0.000	0.000	0.932
H3	-0.923	0.000	2.809
H4	0.923	0.000	2.809
C5	0.000	0.000	-0.382
C6	0.000	1.282	-1.173
C7	0.000	-1.282	-1.173
H8	0.000	2.151	-0.521
H9	0.000	-2.151	-0.521
H10	0.879	1.330	-1.817
H11	-0.879	1.330	-1.817
H12	-0.879	-1.330	-1.817
H13	0.879	-1.330	-1.817

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3122	1.0816	1.0816	2.6266	3.6504	3.6504	3.5043	3.5043	4.3636	4.3636	4.3636	4.3636
C2	1.3122		2.0913	2.0913	1.3143	2.4651	2.4651	2.5966	2.5966	3.1784	3.1784	3.1784	3.1784
H3	1.0816	2.0913		1.8451	3.3218	4.2842	4.2842	4.0710	4.0710	5.1399	4.8142	4.8142	5.1399
H4	1.0816	2.0913	1.8451		3.3218	4.2842	4.2842	4.0710	4.0710	4.8142	5.1399	5.1399	4.8142
C5	2.6266	1.3143	3.3218	3.3218		1.5064	1.5064	2.1558	2.1558	2.1450	2.1450	2.1450	2.1450
C6	3.6504	2.4651	4.2842	4.2842	1.5064		2.5638	1.0865	3.4945	1.0906	1.0906	2.8297	2.8297
C7	3.6504	2.4651	4.2842	4.2842	1.5064	2.5638		3.4945	1.0865	2.8297	2.8297	1.0906	1.0906
H8	3.5043	2.5966	4.0710	4.0710	2.1558	1.0865	3.4945		4.3026	1.7682	1.7682	3.8169	3.8169
H9	3.5043	2.5966	4.0710	4.0710	2.1558	3.4945	1.0865	4.3026		3.8169	3.8169	1.7682	1.7682
H10	4.3636	3.1784	5.1399	4.8142	2.1450	1.0906	2.8297	1.7682	3.8169		1.7572	3.1874	2.6593
H11	4.3636	3.1784	4.8142	5.1399	2.1450	1.0906	2.8297	1.7682	3.8169	1.7572		2.6593	3.1874
H12	4.3636	3.1784	4.8142	5.1399	2.1450	2.8297	1.0906	3.8169	1.7682	3.1874	2.6593		1.7572
H13	4.3636	3.1784	5.1399	4.8142	2.1450	2.8297	1.0906	3.8169	1.7682	2.6593	3.1874	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.465
C2	C1	H4	121.465	C2	C5	C6	121.687
C2	C5	C7	121.687	H3	C1	H4	117.071
C5	C6	H8	111.461	C5	C6	H10	110.340
C5	C6	H11	110.340	C5	C7	H9	111.461
C5	C7	H12	110.340	C5	C7	H13	110.340
C6	C5	C7	116.627	H8	C6	H10	108.621
H8	C6	H11	108.621	H9	C7	H12	108.621
H9	C7	H13	108.621	H10	C6	H11	107.341
H12	C7	H13	107.341

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

using model chemistry: MP2=FULL/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 (1,2-Butadiene, 3-methyl-)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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