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	hartrees
Energy at 0K	-195.337809
Energy at 298.15K	-195.344888
Nuclear repulsion energy	157.197026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3015	21.95
2	A₁	3103	2998	16.05
3	A₁	3018	2916	71.43
4	A₁	2059	1990	26.32
5	A₁	1530	1478	0.20
6	A₁	1484	1434	5.44
7	A₁	1429	1381	0.99
8	A₁	1321	1277	18.46
9	A₁	1032	997	5.88
10	A₁	735	710	0.03
11	A₁	343	331	0.12
12	A₂	3057	2954	0.00
13	A₂	1492	1442	0.00
14	A₂	1012	978	0.00
15	A₂	616	596	0.00
16	A₂	158	152	0.00
17	B₁	3169	3062	10.27
18	B₁	3059	2956	64.08
19	B₁	1510	1459	18.43
20	B₁	1106	1068	0.08
21	B₁	1035	1000	0.23
22	B₁	460	445	0.41
23	B₁	260	251	5.40
24	B₁	177	171	1.32
25	B₂	3119	3014	23.83
26	B₂	3013	2911	20.75
27	B₂	1500	1450	8.07
28	B₂	1413	1365	4.88
29	B₂	1209	1168	5.56
30	B₂	973	940	0.02
31	B₂	865	836	52.39
32	B₂	607	587	10.66
33	B₂	185	179	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.237
C2	0.000	0.000	0.932
H3	-0.925	0.000	2.809
H4	0.925	0.000	2.809
C5	0.000	0.000	-0.375
C6	0.000	1.287	-1.171
C7	0.000	-1.287	-1.171
H8	0.000	2.165	-0.524
H9	0.000	-2.165	-0.524
H10	0.880	1.340	-1.822
H11	-0.880	1.340	-1.822
H12	-0.880	-1.340	-1.822
H13	0.880	-1.340	-1.822

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3047	1.0877	1.0877	2.6116	3.6426	3.6426	3.5082	3.5082	4.3637	4.3637	4.3637	4.3637
C2	1.3047		2.0927	2.0927	1.3069	2.4655	2.4655	2.6088	2.6088	3.1866	3.1866	3.1866	3.1866
H3	1.0877	2.0927		1.8497	3.3158	4.2841	4.2841	4.0807	4.0807	5.1479	4.8212	4.8212	5.1479
H4	1.0877	2.0927	1.8497		3.3158	4.2841	4.2841	4.0807	4.0807	4.8212	5.1479	5.1479	4.8212
C5	2.6116	1.3069	3.3158	3.3158		1.5132	1.5132	2.1697	2.1697	2.1597	2.1597	2.1597	2.1597
C6	3.6426	2.4655	4.2841	4.2841	1.5132		2.5738	1.0903	3.5116	1.0961	1.0961	2.8460	2.8460
C7	3.6426	2.4655	4.2841	4.2841	1.5132	2.5738		3.5116	1.0903	2.8460	2.8460	1.0961	1.0961
H8	3.5082	2.6088	4.0807	4.0807	2.1697	1.0903	3.5116		4.3292	1.7717	1.7717	3.8395	3.8395
H9	3.5082	2.6088	4.0807	4.0807	2.1697	3.5116	1.0903	4.3292		3.8395	3.8395	1.7717	1.7717
H10	4.3637	3.1866	5.1479	4.8212	2.1597	1.0961	2.8460	1.7717	3.8395		1.7606	3.2067	2.6801
H11	4.3637	3.1866	4.8212	5.1479	2.1597	1.0961	2.8460	1.7717	3.8395	1.7606		2.6801	3.2067
H12	4.3637	3.1866	4.8212	5.1479	2.1597	2.8460	1.0961	3.8395	1.7717	3.2067	2.6801		1.7606
H13	4.3637	3.1866	5.1479	4.8212	2.1597	2.8460	1.0961	3.8395	1.7717	2.6801	3.2067	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.761
C2	C1	H4	121.761	C2	C5	C6	121.739
C2	C5	C7	121.739	H3	C1	H4	116.478
C5	C6	H8	111.869	C5	C6	H10	110.708
C5	C6	H11	110.708	C5	C7	H9	111.869
C5	C7	H12	110.708	C5	C7	H13	110.708
C6	C5	C7	116.521	H8	C6	H10	108.257
H8	C6	H11	108.257	H9	C7	H12	108.257
H9	C7	H13	108.257	H10	C6	H11	106.863
H12	C7	H13	106.863

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

using model chemistry: B3LYP/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	ESP
1	C	-0.539	-0.477
2	C	0.111	-0.029
3	H	0.216	0.193
4	H	0.216	0.193
5	C	-0.014	0.299
6	C	-0.643	-0.552
7	C	-0.643	-0.552
8	H	0.222	0.153
9	H	0.222	0.153
10	H	0.213	0.156
11	H	0.213	0.154
12	H	0.213	0.154
13	H	0.213	0.156

<r²>	143.088
(<r²>)^1/2	11.962

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

using model chemistry: B3LYP/6-311G*

States and conformations

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