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	hartrees
Energy at 0K	-195.024433
Energy at 298.15K	-195.031394
Nuclear repulsion energy	156.259737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	3046	14.86
2	A₁	3061	3019	11.48
3	A₁	2969	2928	56.82
4	A₁	2026	1998	19.99
5	A₁	1481	1460	1.17
6	A₁	1433	1414	3.81
7	A₁	1370	1351	1.46
8	A₁	1287	1269	16.74
9	A₁	999	986	8.65
10	A₁	729	719	0.06
11	A₁	330	326	0.24
12	A₂	3025	2983	0.00
13	A₂	1437	1417	0.00
14	A₂	970	957	0.00
15	A₂	596	588	0.00
16	A₂	168	165	0.00
17	B₁	3131	3088	6.69
18	B₁	3025	2984	43.23
19	B₁	1454	1434	14.84
20	B₁	1059	1045	0.82
21	B₁	989	975	0.11
22	B₁	446	439	0.52
23	B₁	261	257	4.04
24	B₁	179	177	1.48
25	B₂	3087	3045	15.44
26	B₂	2965	2924	18.42
27	B₂	1445	1425	6.38
28	B₂	1354	1335	2.82
29	B₂	1188	1172	5.49
30	B₂	939	926	0.30
31	B₂	822	811	48.89
32	B₂	590	582	6.87
33	B₂	178	175	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.254
C2	0.000	0.000	0.939
H3	-0.933	0.000	2.831
H4	0.933	0.000	2.831
C5	0.000	0.000	-0.382
C6	0.000	1.290	-1.178
C7	0.000	-1.290	-1.178
H8	0.000	2.173	-0.524
H9	0.000	-2.173	-0.524
H10	0.888	1.340	-1.835
H11	-0.888	1.340	-1.835
H12	-0.888	-1.340	-1.835
H13	0.888	-1.340	-1.835

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3156	1.0966	1.0966	2.6360	3.6668	3.6668	3.5275	3.5275	4.3935	4.3935	4.3935	4.3935
C2	1.3156		2.1097	2.1097	1.3204	2.4788	2.4788	2.6197	2.6197	3.2055	3.2055	3.2055	3.2055
H3	1.0966	2.1097		1.8655	3.3453	4.3135	4.3135	4.1049	4.1049	5.1843	4.8545	4.8545	5.1843
H4	1.0966	2.1097	1.8655		3.3453	4.3135	4.3135	4.1049	4.1049	4.8545	5.1843	5.1843	4.8545
C5	2.6360	1.3204	3.3453	3.3453		1.5157	1.5157	2.1779	2.1779	2.1668	2.1668	2.1668	2.1668
C6	3.6668	2.4788	4.3135	4.3135	1.5157		2.5791	1.0994	3.5240	1.1051	1.1051	2.8521	2.8521
C7	3.6668	2.4788	4.3135	4.3135	1.5157	2.5791		3.5240	1.0994	2.8521	2.8521	1.1051	1.1051
H8	3.5275	2.6197	4.1049	4.1049	2.1779	1.0994	3.5240		4.3464	1.7885	1.7885	3.8535	3.8535
H9	3.5275	2.6197	4.1049	4.1049	2.1779	3.5240	1.0994	4.3464		3.8535	3.8535	1.7885	1.7885
H10	4.3935	3.2055	5.1843	4.8545	2.1668	1.1051	2.8521	1.7885	3.8535		1.7752	3.2150	2.6804
H11	4.3935	3.2055	4.8545	5.1843	2.1668	1.1051	2.8521	1.7885	3.8535	1.7752		2.6804	3.2150
H12	4.3935	3.2055	4.8545	5.1843	2.1668	2.8521	1.1051	3.8535	1.7885	3.2150	2.6804		1.7752
H13	4.3935	3.2055	5.1843	4.8545	2.1668	2.8521	1.1051	3.8535	1.7885	2.6804	3.2150	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.726
C2	C1	H4	121.726	C2	C5	C6	121.703
C2	C5	C7	121.703	H3	C1	H4	116.547
C5	C6	H8	111.791	C5	C6	H10	110.558
C5	C6	H11	110.558	C5	C7	H9	111.791
C5	C7	H12	110.558	C5	C7	H13	110.558
C6	C5	C7	116.593	H8	C6	H10	108.450
H8	C6	H11	108.450	H9	C7	H12	108.450
H9	C7	H13	108.450	H10	C6	H11	106.873
H12	C7	H13	106.873

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

using model chemistry: PBEPBE/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.460
2	C	0.273
3	H	0.130
4	H	0.130
5	C	-0.082
6	C	-0.392
7	C	-0.392
8	H	0.135
9	H	0.135
10	H	0.130
11	H	0.130
12	H	0.130
13	H	0.130

<r²>	144.005
(<r²>)^1/2	12.000

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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