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	hartrees
Energy at 0K	-193.986390
Energy at 298.15K	-193.993868
Nuclear repulsion energy	158.071687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	2968	13.53
2	A₁	3258	2960	23.41
3	A₁	3157	2868	82.09
4	A₁	2207	2005	42.04
5	A₁	1632	1482	0.88
6	A₁	1591	1446	4.94
7	A₁	1539	1398	3.12
8	A₁	1413	1283	27.13
9	A₁	1106	1005	4.21
10	A₁	774	703	0.00
11	A₁	364	330	0.06
12	A₂	3199	2906	0.00
13	A₂	1593	1447	0.00
14	A₂	1086	986	0.00
15	A₂	664	604	0.00
16	A₂	175	159	0.00
17	B₁	3344	3038	8.16
18	B₁	3203	2910	78.04
19	B₁	1609	1462	14.81
20	B₁	1199	1089	0.11
21	B₁	1117	1015	2.13
22	B₁	511	464	0.08
23	B₁	288	262	6.93
24	B₁	197	179	1.21
25	B₂	3257	2959	27.24
26	B₂	3152	2863	21.65
27	B₂	1601	1455	5.83
28	B₂	1525	1386	2.73
29	B₂	1307	1187	6.03
30	B₂	1044	948	0.06
31	B₂	999	907	54.25
32	B₂	660	599	16.57
33	B₂	206	187	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.222
C2	0.000	0.000	0.925
H3	-0.921	0.000	2.780
H4	0.921	0.000	2.780
C5	0.000	0.000	-0.371
C6	0.000	1.287	-1.163
C7	0.000	-1.287	-1.163
H8	0.000	2.154	-0.515
H9	0.000	-2.154	-0.515
H10	0.876	1.336	-1.805
H11	-0.876	1.336	-1.805
H12	-0.876	-1.336	-1.805
H13	0.876	-1.336	-1.805

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.2966	1.0770	1.0770	2.5928	3.6213	3.6213	3.4821	3.4821	4.3323	4.3323	4.3323	4.3323
C2	1.2966		2.0711	2.0711	1.2962	2.4531	2.4531	2.5906	2.5906	3.1634	3.1634	3.1634	3.1634
H3	1.0770	2.0711		1.8418	3.2831	4.2491	4.2491	4.0425	4.0425	5.1030	4.7762	4.7762	5.1030
H4	1.0770	2.0711	1.8418		3.2831	4.2491	4.2491	4.0425	4.0425	4.7762	5.1030	5.1030	4.7762
C5	2.5928	1.2962	3.2831	3.2831		1.5114	1.5114	2.1585	2.1585	2.1468	2.1468	2.1468	2.1468
C6	3.6213	2.4531	4.2491	4.2491	1.5114		2.5746	1.0823	3.5016	1.0876	1.0876	2.8391	2.8391
C7	3.6213	2.4531	4.2491	4.2491	1.5114	2.5746		3.5016	1.0823	2.8391	2.8391	1.0876	1.0876
H8	3.4821	2.5906	4.0425	4.0425	2.1585	1.0823	3.5016		4.3074	1.7616	1.7616	3.8223	3.8223
H9	3.4821	2.5906	4.0425	4.0425	2.1585	3.5016	1.0823	4.3074		3.8223	3.8223	1.7616	1.7616
H10	4.3323	3.1634	5.1030	4.7762	2.1468	1.0876	2.8391	1.7616	3.8223		1.7528	3.1951	2.6713
H11	4.3323	3.1634	4.7762	5.1030	2.1468	1.0876	2.8391	1.7616	3.8223	1.7528		2.6713	3.1951
H12	4.3323	3.1634	4.7762	5.1030	2.1468	2.8391	1.0876	3.8223	1.7616	3.1951	2.6713		1.7528
H13	4.3323	3.1634	5.1030	4.7762	2.1468	2.8391	1.0876	3.8223	1.7616	2.6713	3.1951	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.237
C2	C1	H4	121.237	C2	C5	C6	121.603
C2	C5	C7	121.603	H3	C1	H4	117.526
C5	C6	H8	111.578	C5	C6	H10	110.321
C5	C6	H11	110.321	C5	C7	H9	111.578
C5	C7	H12	110.321	C5	C7	H13	110.321
C6	C5	C7	116.795	H8	C6	H10	108.557
H8	C6	H11	108.557	H9	C7	H12	108.557
H9	C7	H13	108.557	H10	C6	H11	107.387
H12	C7	H13	107.387

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

using model chemistry: HF/6-311G**

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	-0.242
2	C	0.004
3	H	0.124
4	H	0.124
5	C	-0.229
6	C	-0.190
7	C	-0.190
8	H	0.104
9	H	0.104
10	H	0.098
11	H	0.098
12	H	0.098
13	H	0.098

<r²>	141.624
(<r²>)^1/2	11.901

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

using model chemistry: HF/6-311G**

States and conformations

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