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	hartrees
Energy at 0K	-195.288359
Energy at 298.15K	-195.295462
Nuclear repulsion energy	157.747034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3014	14.46
2	A₁	3115	2995	9.07
3	A₁	3023	2907	56.76
4	A₁	2065	1986	33.74
5	A₁	1510	1452	1.23
6	A₁	1464	1408	7.96
7	A₁	1405	1351	0.87
8	A₁	1315	1265	19.39
9	A₁	1024	984	6.51
10	A₁	743	714	0.09
11	A₁	337	324	0.18
12	A₂	3072	2954	0.00
13	A₂	1466	1410	0.00
14	A₂	998	960	0.00
15	A₂	614	590	0.00
16	A₂	163	157	0.00
17	B₁	3186	3064	3.94
18	B₁	3073	2955	40.02
19	B₁	1483	1426	15.70
20	B₁	1092	1050	0.07
21	B₁	1018	979	0.78
22	B₁	463	445	0.31
23	B₁	260	250	5.80
24	B₁	180	173	1.21
25	B₂	3133	3013	15.25
26	B₂	3019	2903	17.42
27	B₂	1474	1417	6.74
28	B₂	1390	1336	5.55
29	B₂	1218	1171	5.50
30	B₂	965	928	0.08
31	B₂	874	841	49.58
32	B₂	606	583	11.62
33	B₂	184	177	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.230
C2	0.000	0.000	0.928
H3	-0.926	0.000	2.797
H4	0.926	0.000	2.797
C5	0.000	0.000	-0.377
C6	0.000	1.281	-1.166
C7	0.000	-1.281	-1.166
H8	0.000	2.155	-0.516
H9	0.000	-2.155	-0.516
H10	0.879	1.332	-1.815
H11	-0.879	1.332	-1.815
H12	-0.879	-1.332	-1.815
H13	0.879	-1.332	-1.815

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3018	1.0856	1.0856	2.6065	3.6293	3.6293	3.4910	3.4910	4.3482	4.3482	4.3482	4.3482
C2	1.3018		2.0858	2.0858	1.3047	2.4548	2.4548	2.5945	2.5945	3.1734	3.1734	3.1734	3.1734
H3	1.0856	2.0858		1.8512	3.3061	4.2666	4.2666	4.0598	4.0598	5.1286	4.8007	4.8007	5.1286
H4	1.0856	2.0858	1.8512		3.3061	4.2666	4.2666	4.0598	4.0598	4.8007	5.1286	5.1286	4.8007
C5	2.6065	1.3047	3.3061	3.3061		1.5049	1.5049	2.1598	2.1598	2.1484	2.1484	2.1484	2.1484
C6	3.6293	2.4548	4.2666	4.2666	1.5049		2.5630	1.0886	3.4975	1.0943	1.0943	2.8328	2.8328
C7	3.6293	2.4548	4.2666	4.2666	1.5049	2.5630		3.4975	1.0886	2.8328	2.8328	1.0943	1.0943
H8	3.4910	2.5945	4.0598	4.0598	2.1598	1.0886	3.4975		4.3105	1.7712	1.7712	3.8235	3.8235
H9	3.4910	2.5945	4.0598	4.0598	2.1598	3.4975	1.0886	4.3105		3.8235	3.8235	1.7712	1.7712
H10	4.3482	3.1734	5.1286	4.8007	2.1484	1.0943	2.8328	1.7712	3.8235		1.7590	3.1921	2.6637
H11	4.3482	3.1734	4.8007	5.1286	2.1484	1.0943	2.8328	1.7712	3.8235	1.7590		2.6637	3.1921
H12	4.3482	3.1734	4.8007	5.1286	2.1484	2.8328	1.0943	3.8235	1.7712	3.1921	2.6637		1.7590
H13	4.3482	3.1734	5.1286	4.8007	2.1484	2.8328	1.0943	3.8235	1.7712	2.6637	3.1921	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.508
C2	C1	H4	121.508	C2	C5	C6	121.621
C2	C5	C7	121.621	H3	C1	H4	116.984
C5	C6	H8	111.763	C5	C6	H10	110.500
C5	C6	H11	110.500	C5	C7	H9	111.763
C5	C7	H12	110.500	C5	C7	H13	110.500
C6	C5	C7	116.757	H8	C6	H10	108.474
H8	C6	H11	108.474	H9	C7	H12	108.474
H9	C7	H13	108.474	H10	C6	H11	106.977
H12	C7	H13	106.977

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.358
2	C	0.000
3	H	0.118
4	H	0.118
5	C	0.043
6	C	-0.238
7	C	-0.238
8	H	0.098
9	H	0.098
10	H	0.090
11	H	0.090
12	H	0.090
13	H	0.090

<r²>	141.864
(<r²>)^1/2	11.911

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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