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	hartrees
Energy at 0K	-195.263286
Energy at 298.15K	-195.270304
Nuclear repulsion energy	155.786297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3032	29.75
2	A₁	3129	3008	10.83
3	A₁	3028	2911	69.54
4	A₁	2057	1977	24.45
5	A₁	1530	1470	0.00
6	A₁	1489	1431	14.03
7	A₁	1440	1384	0.39
8	A₁	1326	1274	21.04
9	A₁	1031	991	9.33
10	A₁	730	701	0.01
11	A₁	342	329	0.41
12	A₂	3094	2974	0.00
13	A₂	1503	1445	0.00
14	A₂	1015	976	0.00
15	A₂	613	589	0.00
16	A₂	141	136	0.00
17	B₁	3219	3094	14.47
18	B₁	3097	2977	70.39
19	B₁	1515	1457	27.28
20	B₁	1114	1071	2.90
21	B₁	1040	1000	0.05
22	B₁	457	439	0.36
23	B₁	255	245	9.42
24	B₁	173	166	1.85
25	B₂	3151	3029	26.13
26	B₂	3024	2907	22.63
27	B₂	1507	1449	11.36
28	B₂	1427	1371	14.33
29	B₂	1225	1178	8.76
30	B₂	981	943	0.35
31	B₂	922	886	87.37
32	B₂	599	576	11.79
33	B₂	179	172	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.268
C2	0.000	0.000	0.943
H3	-0.927	0.000	2.841
H4	0.927	0.000	2.841
C5	0.000	0.000	-0.382
C6	0.000	1.295	-1.186
C7	0.000	-1.295	-1.186
H8	0.000	2.177	-0.538
H9	0.000	-2.177	-0.538
H10	0.885	1.342	-1.837
H11	-0.885	1.342	-1.837
H12	-0.885	-1.342	-1.837
H13	0.885	-1.342	-1.837

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3246	1.0900	1.0900	2.6499	3.6888	3.6888	3.5507	3.5507	4.4087	4.4087	4.4087	4.4087
C2	1.3246		2.1122	2.1122	1.3254	2.4923	2.4923	2.6326	2.6326	3.2119	3.2119	3.2119	3.2119
H3	1.0900	2.1122		1.8543	3.3539	4.3307	4.3307	4.1246	4.1246	5.1935	4.8672	4.8672	5.1935
H4	1.0900	2.1122	1.8543		3.3539	4.3307	4.3307	4.1246	4.1246	4.8672	5.1935	5.1935	4.8672
C5	2.6499	1.3254	3.3539	3.3539		1.5243	1.5243	2.1822	2.1822	2.1685	2.1685	2.1685	2.1685
C6	3.6888	2.4923	4.3307	4.3307	1.5243		2.5900	1.0945	3.5317	1.0999	1.0999	2.8570	2.8570
C7	3.6888	2.4923	4.3307	4.3307	1.5243	2.5900		3.5317	1.0945	2.8570	2.8570	1.0999	1.0999
H8	3.5507	2.6326	4.1246	4.1246	2.1822	1.0945	3.5317		4.3532	1.7801	1.7801	3.8542	3.8542
H9	3.5507	2.6326	4.1246	4.1246	2.1822	3.5317	1.0945	4.3532		3.8542	3.8542	1.7801	1.7801
H10	4.4087	3.2119	5.1935	4.8672	2.1685	1.0999	2.8570	1.7801	3.8542		1.7706	3.2159	2.6845
H11	4.4087	3.2119	4.8672	5.1935	2.1685	1.0999	2.8570	1.7801	3.8542	1.7706		2.6845	3.2159
H12	4.4087	3.2119	4.8672	5.1935	2.1685	2.8570	1.0999	3.8542	1.7801	3.2159	2.6845		1.7706
H13	4.4087	3.2119	5.1935	4.8672	2.1685	2.8570	1.0999	3.8542	1.7801	2.6845	3.2159	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.729
C2	C1	H4	121.729	C2	C5	C6	121.836
C2	C5	C7	121.836	H3	C1	H4	116.542
C5	C6	H8	111.823	C5	C6	H10	110.409
C5	C6	H11	110.409	C5	C7	H9	111.823
C5	C7	H12	110.409	C5	C7	H13	110.409
C6	C5	C7	116.329	H8	C6	H10	108.427
H8	C6	H11	108.427	H9	C7	H12	108.427
H9	C7	H13	108.427	H10	C6	H11	107.201
H12	C7	H13	107.201

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

using model chemistry: B3LYP/LANL2DZ

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	-0.564
2	C	0.022
3	H	0.218
4	H	0.218
5	C	0.245
6	C	-0.702
7	C	-0.702
8	H	0.225
9	H	0.225
10	H	0.204
11	H	0.204
12	H	0.204
13	H	0.204

<r²>	145.109
(<r²>)^1/2	12.046

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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