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	hartrees
Energy at 0K	-194.331249
Energy at 298.15K	-194.338731
HF Energy	-193.898916
Nuclear repulsion energy	157.411197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3142	31.64
2	A'	3243	3131	22.48
3	A'	3154	3045	8.42
4	A'	3136	3027	19.29
5	A'	3134	3025	11.09
6	A'	3128	3019	30.21
7	A'	3016	2911	26.40
8	A'	1671	1613	1.66
9	A'	1624	1568	18.28
10	A'	1549	1495	9.15
11	A'	1500	1448	1.53
12	A'	1462	1411	10.81
13	A'	1452	1402	1.81
14	A'	1348	1302	0.59
15	A'	1330	1284	2.24
16	A'	1105	1066	6.34
17	A'	1031	996	1.07
18	A'	971	937	0.58
19	A'	773	746	0.29
20	A'	532	513	0.31
21	A'	423	408	0.69
22	A'	279	269	0.52
23	A"	3103	2995	29.31
24	A"	1524	1471	10.40
25	A"	1099	1061	0.31
26	A"	981	947	44.63
27	A"	874	844	68.09
28	A"	829	800	45.85
29	A"	755	729	0.02
30	A"	615	594	0.37
31	A"	389	375	12.48
32	A"	198	191	0.63
33	A"	132	127	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.596	1.774	0.000
C2	0.000	0.535	0.000
C3	-0.846	-0.700	0.000
C4	-0.376	-1.989	0.000
C5	1.527	0.381	0.000
H6	-1.686	1.883	0.000
H7	-0.007	2.695	0.000
H8	-1.933	-0.535	0.000
H9	0.692	-2.222	0.000
H10	-1.064	-2.839	0.000
H11	2.016	1.370	0.000
H12	1.866	-0.176	0.893
H13	1.866	-0.176	-0.893

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3743	2.4860	3.7691	2.5389	1.0953	1.0939	2.6677	4.1984	4.6366	2.6427	3.2652	3.2652
C2	1.3743		1.4972	2.5523	1.5345	2.1584	2.1598	2.2093	2.8431	3.5385	2.1815	2.1879	2.1879
C3	2.4860	1.4972		1.3722	2.6072	2.7160	3.4972	1.0990	2.1644	2.1506	3.5317	2.9034	2.9034
C4	3.7691	2.5523	1.3722		3.0392	4.0876	4.6988	2.1299	1.0938	1.0937	4.1235	3.0191	3.0191
C5	2.5389	1.5345	2.6072	3.0392		3.5465	2.7763	3.5785	2.7333	4.1328	1.1034	1.1057	1.1057
H6	1.0953	2.1584	2.7160	4.0876	3.5465		1.8652	2.4307	4.7444	4.7632	3.7369	4.2018	4.2018
H7	1.0939	2.1598	3.4972	4.6988	2.7763	1.8652		3.7608	4.9668	5.6346	2.4179	3.5424	3.5424
H8	2.6677	2.2093	1.0990	2.1299	3.5785	2.4307	3.7608		3.1205	2.4626	4.3838	3.9192	3.9192
H9	4.1984	2.8431	2.1644	1.0938	2.7333	4.7444	4.9668	3.1205		1.8617	3.8280	2.5227	2.5227
H10	4.6366	3.5385	2.1506	1.0937	4.1328	4.7632	5.6346	2.4626	1.8617		5.2155	4.0595	4.0595
H11	2.6427	2.1815	3.5317	4.1235	1.1034	3.7369	2.4179	4.3838	3.8280	5.2155		1.7913	1.7913
H12	3.2652	2.1879	2.9034	3.0191	1.1057	4.2018	3.5424	3.9192	2.5227	4.0595	1.7913		1.7861
H13	3.2652	2.1879	2.9034	3.0191	1.1057	4.2018	3.5424	3.9192	2.5227	4.0595	1.7913	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.883	C1	C2	C5	121.489
C2	C1	H6	121.442	C2	C1	H7	121.696
C2	C3	C4	125.564	C2	C3	H8	115.790
C2	C5	H11	110.519	C2	C5	H12	110.881
C2	C5	H13	110.881	C3	C2	C5	118.628
C3	C4	H9	122.333	C3	C4	H10	121.010
C4	C3	H8	118.646	H6	C1	H7	116.862
H9	C4	H10	116.657	H11	C5	H12	108.361
H11	C5	H13	108.361	H12	C5	H13	107.734

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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