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	hartrees
Energy at 0K	-195.250243
Energy at 298.15K	-195.257406
Nuclear repulsion energy	156.516171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3024	20.63
2	A₁	3135	3016	11.04
3	A₁	3029	2914	70.21
4	A₁	2085	2005	21.73
5	A₁	1553	1494	0.14
6	A₁	1518	1460	4.44
7	A₁	1460	1405	0.71
8	A₁	1348	1296	18.06
9	A₁	1049	1009	7.47
10	A₁	740	711	0.00
11	A₁	351	338	0.20
12	A₂	3079	2962	0.00
13	A₂	1522	1464	0.00
14	A₂	1036	996	0.00
15	A₂	623	599	0.00
16	A₂	162	156	0.00
17	B₁	3205	3083	13.35
18	B₁	3082	2965	60.20
19	B₁	1536	1477	18.62
20	B₁	1135	1092	1.28
21	B₁	1066	1025	0.06
22	B₁	475	457	0.63
23	B₁	264	254	4.89
24	B₁	175	169	1.27
25	B₂	3142	3022	24.27
26	B₂	3025	2910	20.45
27	B₂	1529	1471	7.52
28	B₂	1446	1391	4.77
29	B₂	1222	1176	6.31
30	B₂	994	956	0.26
31	B₂	925	889	61.85
32	B₂	615	592	8.59
33	B₂	188	181	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.252
C2	0.000	0.000	0.940
H3	-0.923	0.000	2.830
H4	0.923	0.000	2.830
C5	0.000	0.000	-0.376
C6	0.000	1.289	-1.180
C7	0.000	-1.289	-1.180
H8	0.000	2.170	-0.533
H9	0.000	-2.170	-0.533
H10	0.883	1.338	-1.831
H11	-0.883	1.338	-1.831
H12	-0.883	-1.338	-1.831
H13	0.883	-1.338	-1.831

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3120	1.0885	1.0885	2.6283	3.6657	3.6657	3.5299	3.5299	4.3867	4.3867	4.3867	4.3867
C2	1.3120		2.1029	2.1029	1.3163	2.4807	2.4807	2.6220	2.6220	3.2016	3.2016	3.2016	3.2016
H3	1.0885	2.1029		1.8450	3.3361	4.3113	4.3113	4.1064	4.1064	5.1746	4.8493	4.8493	5.1746
H4	1.0885	2.1029	1.8450		3.3361	4.3113	4.3113	4.1064	4.1064	4.8493	5.1746	5.1746	4.8493
C5	2.6283	1.3163	3.3361	3.3361		1.5186	1.5186	2.1751	2.1751	2.1651	2.1651	2.1651	2.1651
C6	3.6657	2.4807	4.3113	4.3113	1.5186		2.5772	1.0931	3.5182	1.0988	1.0988	2.8468	2.8468
C7	3.6657	2.4807	4.3113	4.3113	1.5186	2.5772		3.5182	1.0931	2.8468	2.8468	1.0988	1.0988
H8	3.5299	2.6220	4.1064	4.1064	2.1751	1.0931	3.5182		4.3390	1.7772	1.7772	3.8432	3.8432
H9	3.5299	2.6220	4.1064	4.1064	2.1751	3.5182	1.0931	4.3390		3.8432	3.8432	1.7772	1.7772
H10	4.3867	3.2016	5.1746	4.8493	2.1651	1.0988	2.8468	1.7772	3.8432		1.7669	3.2068	2.6761
H11	4.3867	3.2016	4.8493	5.1746	2.1651	1.0988	2.8468	1.7772	3.8432	1.7669		2.6761	3.2068
H12	4.3867	3.2016	4.8493	5.1746	2.1651	2.8468	1.0988	3.8432	1.7772	3.2068	2.6761		1.7669
H13	4.3867	3.2016	5.1746	4.8493	2.1651	2.8468	1.0988	3.8432	1.7772	2.6761	3.2068	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	122.057
C2	C1	H4	122.057	C2	C5	C6	121.945
C2	C5	C7	121.945	H3	C1	H4	115.886
C5	C6	H8	111.749	C5	C6	H10	110.601
C5	C6	H11	110.601	C5	C7	H9	111.749
C5	C7	H12	110.601	C5	C7	H13	110.601
C6	C5	C7	116.111	H8	C6	H10	108.348
H8	C6	H11	108.348	H9	C7	H12	108.348
H9	C7	H13	108.348	H10	C6	H11	107.035
H12	C7	H13	107.035

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

using model chemistry: B3LYP/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	-0.431
2	C	0.134
3	H	0.145
4	H	0.145
5	C	0.003
6	C	-0.438
7	C	-0.438
8	H	0.152
9	H	0.152
10	H	0.144
11	H	0.144
12	H	0.144
13	H	0.144

<r²>	143.970
(<r²>)^1/2	11.999

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

using model chemistry: B3LYP/6-31G

States and conformations

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