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	hartrees
Energy at 0K	-195.029915
Energy at 298.15K	-195.036877
Nuclear repulsion energy	156.553363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	3048	13.46
2	A₁	3053	3022	10.17
3	A₁	2960	2930	53.10
4	A₁	2025	2004	19.35
5	A₁	1468	1453	1.65
6	A₁	1421	1406	4.02
7	A₁	1356	1342	1.92
8	A₁	1282	1268	17.00
9	A₁	995	985	7.89
10	A₁	727	720	0.10
11	A₁	326	322	0.17
12	A₂	3015	2984	0.00
13	A₂	1422	1408	0.00
14	A₂	967	957	0.00
15	A₂	598	591	0.00
16	A₂	170	168	0.00
17	B₁	3123	3091	4.89
18	B₁	3015	2984	37.40
19	B₁	1440	1425	13.15
20	B₁	1055	1044	0.39
21	B₁	984	973	0.40
22	B₁	445	440	0.26
23	B₁	258	255	3.76
24	B₁	183	181	1.20
25	B₂	3079	3047	13.88
26	B₂	2956	2926	17.69
27	B₂	1430	1415	5.94
28	B₂	1339	1325	2.45
29	B₂	1183	1170	5.87
30	B₂	935	925	0.12
31	B₂	824	816	42.22
32	B₂	586	580	7.86
33	B₂	176	174	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.247
C2	0.000	0.000	0.936
H3	-0.932	0.000	2.824
H4	0.932	0.000	2.824
C5	0.000	0.000	-0.379
C6	0.000	1.288	-1.175
C7	0.000	-1.288	-1.175
H8	0.000	2.171	-0.521
H9	0.000	-2.171	-0.521
H10	0.887	1.339	-1.832
H11	-0.887	1.339	-1.832
H12	-0.887	-1.339	-1.832
H13	0.887	-1.339	-1.832

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3112	1.0957	1.0957	2.6266	3.6568	3.6568	3.5179	3.5179	4.3841	4.3841	4.3841	4.3841
C2	1.3112		2.1053	2.1053	1.3154	2.4732	2.4732	2.6146	2.6146	3.2003	3.2003	3.2003	3.2003
H3	1.0957	2.1053		1.8632	3.3361	4.3035	4.3035	4.0950	4.0950	5.1748	4.8449	4.8449	5.1748
H4	1.0957	2.1053	1.8632		3.3361	4.3035	4.3035	4.0950	4.0950	4.8449	5.1748	5.1748	4.8449
C5	2.6266	1.3154	3.3361	3.3361		1.5141	1.5141	2.1757	2.1757	2.1655	2.1655	2.1655	2.1655
C6	3.6568	2.4732	4.3035	4.3035	1.5141		2.5761	1.0991	3.5205	1.1050	1.1050	2.8492	2.8492
C7	3.6568	2.4732	4.3035	4.3035	1.5141	2.5761		3.5205	1.0991	2.8492	2.8492	1.1050	1.1050
H8	3.5179	2.6146	4.0950	4.0950	2.1757	1.0991	3.5205		4.3422	1.7887	1.7887	3.8503	3.8503
H9	3.5179	2.6146	4.0950	4.0950	2.1757	3.5205	1.0991	4.3422		3.8503	3.8503	1.7887	1.7887
H10	4.3841	3.2003	5.1748	4.8449	2.1655	1.1050	2.8492	1.7887	3.8503		1.7741	3.2118	2.6773
H11	4.3841	3.2003	4.8449	5.1748	2.1655	1.1050	2.8492	1.7887	3.8503	1.7741		2.6773	3.2118
H12	4.3841	3.2003	4.8449	5.1748	2.1655	2.8492	1.1050	3.8503	1.7887	3.2118	2.6773		1.7741
H13	4.3841	3.2003	5.1748	4.8449	2.1655	2.8492	1.1050	3.8503	1.7887	2.6773	3.2118	1.7741

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	121.709
C2	C5	C7	121.709	H3	C1	H4	116.479
C5	C6	H8	111.750	C5	C6	H10	110.576
C5	C6	H11	110.576	C5	C7	H9	111.750
C5	C7	H12	110.576	C5	C7	H13	110.576
C6	C5	C7	116.582	H8	C6	H10	108.493
H8	C6	H11	108.493	H9	C7	H12	108.493
H9	C7	H13	108.493	H10	C6	H11	106.790
H12	C7	H13	106.790

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.519
2	C	0.377
3	H	0.136
4	H	0.136
5	C	0.014
6	C	-0.484
7	C	-0.484
8	H	0.140
9	H	0.140
10	H	0.136
11	H	0.136
12	H	0.136
13	H	0.136

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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