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	hartrees
Energy at 0K	-193.311661
Energy at 298.15K	-193.318739
HF Energy	-192.861093
Nuclear repulsion energy	156.066327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3012	17.09
2	A₁	3158	3004	3.87
3	A₁	3072	2922	31.56
4	A₁	2043	1943	9.18
5	A₁	1606	1528	0.21
6	A₁	1560	1484	0.61
7	A₁	1490	1418	0.78
8	A₁	1348	1282	11.06
9	A₁	1054	1003	7.95
10	A₁	714	679	0.04
11	A₁	349	332	0.23
12	A₂	3131	2978	0.00
13	A₂	1580	1503	0.00
14	A₂	1070	1018	0.00
15	A₂	648	617	0.00
16	A₂	168	160	0.00
17	B₁	3229	3071	6.62
18	B₁	3133	2981	38.70
19	B₁	1594	1517	16.00
20	B₁	1166	1109	0.78
21	B₁	1106	1052	0.01
22	B₁	430	409	1.57
23	B₁	232	221	5.34
24	B₁	165	157	1.00
25	B₂	3165	3011	15.03
26	B₂	3070	2920	13.71
27	B₂	1591	1514	5.36
28	B₂	1475	1403	4.75
29	B₂	1203	1144	5.81
30	B₂	1001	953	0.28
31	B₂	941	895	59.46
32	B₂	613	583	8.34
33	B₂	174	165	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.261
C2	0.000	0.000	0.943
H3	-0.923	0.000	2.836
H4	0.923	0.000	2.836
C5	0.000	0.000	-0.374
C6	0.000	1.295	-1.189
C7	0.000	-1.295	-1.189
H8	0.000	2.167	-0.529
H9	0.000	-2.167	-0.529
H10	0.889	1.334	-1.831
H11	-0.889	1.334	-1.831
H12	-0.889	-1.334	-1.831
H13	0.889	-1.334	-1.831

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3176	1.0876	1.0876	2.6349	3.6841	3.6841	3.5320	3.5320	4.3942	4.3942	4.3942	4.3942
C2	1.3176		2.1059	2.1059	1.3173	2.4939	2.4939	2.6194	2.6194	3.2036	3.2036	3.2036	3.2036
H3	1.0876	2.1059		1.8462	3.3401	4.3270	4.3270	4.1068	4.1068	5.1806	4.8537	4.8537	5.1806
H4	1.0876	2.1059	1.8462		3.3401	4.3270	4.3270	4.1068	4.1068	4.8537	5.1806	5.1806	4.8537
C5	2.6349	1.3173	3.3401	3.3401		1.5293	1.5293	2.1725	2.1725	2.1657	2.1657	2.1657	2.1657
C6	3.6841	2.4939	4.3270	4.3270	1.5293		2.5890	1.0942	3.5240	1.0972	1.0972	2.8477	2.8477
C7	3.6841	2.4939	4.3270	4.3270	1.5293	2.5890		3.5240	1.0942	2.8477	2.8477	1.0972	1.0972
H8	3.5320	2.6194	4.1068	4.1068	2.1725	1.0942	3.5240		4.3341	1.7834	1.7834	3.8394	3.8394
H9	3.5320	2.6194	4.1068	4.1068	2.1725	3.5240	1.0942	4.3341		3.8394	3.8394	1.7834	1.7834
H10	4.3942	3.2036	5.1806	4.8537	2.1657	1.0972	2.8477	1.7834	3.8394		1.7772	3.2052	2.6673
H11	4.3942	3.2036	4.8537	5.1806	2.1657	1.0972	2.8477	1.7834	3.8394	1.7772		2.6673	3.2052
H12	4.3942	3.2036	4.8537	5.1806	2.1657	2.8477	1.0972	3.8394	1.7834	3.2052	2.6673		1.7772
H13	4.3942	3.2036	5.1806	4.8537	2.1657	2.8477	1.0972	3.8394	1.7834	2.6673	3.2052	1.7772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.926
C2	C1	H4	121.926	C2	C5	C6	122.172
C2	C5	C7	122.172	H3	C1	H4	116.147
C5	C6	H8	110.718	C5	C6	H10	109.996
C5	C6	H11	109.996	C5	C7	H9	110.718
C5	C7	H12	109.996	C5	C7	H13	109.996
C6	C5	C7	115.656	H8	C6	H10	108.951
H8	C6	H11	108.951	H9	C7	H12	108.951
H9	C7	H13	108.951	H10	C6	H11	108.176
H12	C7	H13	108.176

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

using model chemistry: MP2/3-21G*

States and conformations

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