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	hartrees
Energy at 0K	-193.950934
Energy at 298.15K	-193.957914
Nuclear repulsion energy	155.953566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	3052	10.77
2	A₁	3050	3023	8.33
3	A₁	2969	2942	44.19
4	A₁	2027	2008	17.42
5	A₁	1523	1509	0.01
6	A₁	1475	1462	4.46
7	A₁	1409	1396	0.16
8	A₁	1305	1293	17.67
9	A₁	1019	1010	9.34
10	A₁	714	708	0.00
11	A₁	329	326	0.42
12	A₂	3019	2992	0.00
13	A₂	1494	1480	0.00
14	A₂	1007	998	0.00
15	A₂	610	605	0.00
16	A₂	170	168	0.00
17	B₁	3116	3087	6.94
18	B₁	3022	2994	37.95
19	B₁	1513	1499	21.74
20	B₁	1095	1085	3.75
21	B₁	1028	1019	0.09
22	B₁	416	412	1.21
23	B₁	247	245	5.73
24	B₁	179	177	2.35
25	B₂	3079	3051	15.11
26	B₂	2965	2938	12.74
27	B₂	1497	1484	8.18
28	B₂	1393	1380	7.73
29	B₂	1164	1154	7.29
30	B₂	960	952	0.37
31	B₂	863	855	67.95
32	B₂	587	581	7.04
33	B₂	175	173	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.257
C2	0.000	0.000	0.942
H3	-0.932	0.000	2.836
H4	0.932	0.000	2.836
C5	0.000	0.000	-0.376
C6	0.000	1.294	-1.185
C7	0.000	-1.294	-1.185
H8	0.000	2.175	-0.524
H9	0.000	-2.175	-0.524
H10	0.894	1.333	-1.836
H11	-0.894	1.333	-1.836
H12	-0.894	-1.333	-1.836
H13	0.894	-1.333	-1.836

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3144	1.0973	1.0973	2.6328	3.6763	3.6763	3.5308	3.5308	4.3962	4.3962	4.3962	4.3962
C2	1.3144		2.1106	2.1106	1.3183	2.4893	2.4893	2.6236	2.6236	3.2086	3.2086	3.2086	3.2086
H3	1.0973	2.1106		1.8639	3.3445	4.3250	4.3250	4.1100	4.1100	5.1902	4.8586	4.8586	5.1902
H4	1.0973	2.1106	1.8639		3.3445	4.3250	4.3250	4.1100	4.1100	4.8586	5.1902	5.1902	4.8586
C5	2.6328	1.3183	3.3445	3.3445		1.5256	1.5256	2.1804	2.1804	2.1697	2.1697	2.1697	2.1697
C6	3.6763	2.4893	4.3250	4.3250	1.5256		2.5876	1.1013	3.5314	1.1069	1.1069	2.8502	2.8502
C7	3.6763	2.4893	4.3250	4.3250	1.5256	2.5876		3.5314	1.1013	2.8502	2.8502	1.1069	1.1069
H8	3.5308	2.6236	4.1100	4.1100	2.1804	1.1013	3.5314		4.3507	1.7970	1.7970	3.8507	3.8507
H9	3.5308	2.6236	4.1100	4.1100	2.1804	3.5314	1.1013	4.3507		3.8507	3.8507	1.7970	1.7970
H10	4.3962	3.2086	5.1902	4.8586	2.1697	1.1069	2.8502	1.7970	3.8507		1.7877	3.2099	2.6659
H11	4.3962	3.2086	4.8586	5.1902	2.1697	1.1069	2.8502	1.7970	3.8507	1.7877		2.6659	3.2099
H12	4.3962	3.2086	4.8586	5.1902	2.1697	2.8502	1.1069	3.8507	1.7970	3.2099	2.6659		1.7877
H13	4.3962	3.2086	5.1902	4.8586	2.1697	2.8502	1.1069	3.8507	1.7970	2.6659	3.2099	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.862
C2	C1	H4	121.862	C2	C5	C6	121.997
C2	C5	C7	121.997	H3	C1	H4	116.276
C5	C6	H8	111.179	C5	C6	H10	109.997
C5	C6	H11	109.997	C5	C7	H9	111.179
C5	C7	H12	109.997	C5	C7	H13	109.997
C6	C5	C7	116.005	H8	C6	H10	108.937
H8	C6	H11	108.937	H9	C7	H12	108.937
H9	C7	H13	108.937	H10	C6	H11	107.717
H12	C7	H13	107.717

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

using model chemistry: PBEPBE/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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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	-0.527
2	C	0.207
3	H	0.215
4	H	0.215
5	C	-0.168
6	C	-0.619
7	C	-0.619
8	H	0.220
9	H	0.220
10	H	0.215
11	H	0.215
12	H	0.215
13	H	0.215

<r²>	144.505
(<r²>)^1/2	12.021

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

using model chemistry: PBEPBE/3-21G

States and conformations

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