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	hartrees
Energy at 0K	-195.128493
Energy at 298.15K	-195.135623
HF Energy	-195.128493
Nuclear repulsion energy	157.924436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3024	14.16
2	A₁	3127	3005	8.04
3	A₁	3033	2915	55.32
4	A₁	2078	1998	34.11
5	A₁	1514	1455	1.65
6	A₁	1466	1409	8.19
7	A₁	1407	1352	0.56
8	A₁	1320	1269	18.82
9	A₁	1027	987	6.69
10	A₁	750	720	0.10
11	A₁	338	325	0.17
12	A₂	3084	2964	0.00
13	A₂	1466	1409	0.00
14	A₂	999	960	0.00
15	A₂	617	593	0.00
16	A₂	166	160	0.00
17	B₁	3200	3076	3.43
18	B₁	3084	2964	38.56
19	B₁	1483	1426	16.64
20	B₁	1095	1052	0.08
21	B₁	1019	980	0.76
22	B₁	465	447	0.28
23	B₁	262	252	5.68
24	B₁	183	176	1.33
25	B₂	3145	3023	14.35
26	B₂	3029	2911	16.56
27	B₂	1474	1417	7.15
28	B₂	1391	1337	6.77
29	B₂	1230	1182	4.97
30	B₂	968	930	0.11
31	B₂	880	846	50.19
32	B₂	609	586	11.84
33	B₂	184	177	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.228
C2	0.000	0.000	0.927
H3	-0.926	0.000	2.795
H4	0.926	0.000	2.795
C5	0.000	0.000	-0.376
C6	0.000	1.278	-1.165
C7	0.000	-1.278	-1.165
H8	0.000	2.153	-0.517
H9	0.000	-2.153	-0.517
H10	0.879	1.327	-1.814
H11	-0.879	1.327	-1.814
H12	-0.879	-1.327	-1.814
H13	0.879	-1.327	-1.814

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3009	1.0853	1.0853	2.6045	3.6259	3.6259	3.4883	3.4883	4.3445	4.3445	4.3445	4.3445
C2	1.3009		2.0843	2.0843	1.3037	2.4518	2.4518	2.5921	2.5921	3.1702	3.1702	3.1702	3.1702
H3	1.0853	2.0843		1.8513	3.3035	4.2626	4.2626	4.0567	4.0567	5.1246	4.7965	4.7965	5.1246
H4	1.0853	2.0843	1.8513		3.3035	4.2626	4.2626	4.0567	4.0567	4.7965	5.1246	5.1246	4.7965
C5	2.6045	1.3037	3.3035	3.3035		1.5020	1.5020	2.1572	2.1572	2.1451	2.1451	2.1451	2.1451
C6	3.6259	2.4518	4.2626	4.2626	1.5020		2.5566	1.0884	3.4917	1.0942	1.0942	2.8253	2.8253
C7	3.6259	2.4518	4.2626	4.2626	1.5020	2.5566		3.4917	1.0884	2.8253	2.8253	1.0942	1.0942
H8	3.4883	2.5921	4.0567	4.0567	2.1572	1.0884	3.4917		4.3054	1.7716	1.7716	3.8163	3.8163
H9	3.4883	2.5921	4.0567	4.0567	2.1572	3.4917	1.0884	4.3054		3.8163	3.8163	1.7716	1.7716
H10	4.3445	3.1702	5.1246	4.7965	2.1451	1.0942	2.8253	1.7716	3.8163		1.7586	3.1836	2.6538
H11	4.3445	3.1702	4.7965	5.1246	2.1451	1.0942	2.8253	1.7716	3.8163	1.7586		2.6538	3.1836
H12	4.3445	3.1702	4.7965	5.1246	2.1451	2.8253	1.0942	3.8163	1.7716	3.1836	2.6538		1.7586
H13	4.3445	3.1702	5.1246	4.7965	2.1451	2.8253	1.0942	3.8163	1.7716	2.6538	3.1836	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.472
C2	C1	H4	121.472	C2	C5	C6	121.667
C2	C5	C7	121.667	H3	C1	H4	117.056
C5	C6	H8	111.781	C5	C6	H10	110.449
C5	C6	H11	110.449	C5	C7	H9	111.781
C5	C7	H12	110.449	C5	C7	H13	110.449
C6	C5	C7	116.665	H8	C6	H10	108.528
H8	C6	H11	108.528	H9	C7	H12	108.528
H9	C7	H13	108.528	H10	C6	H11	106.954
H12	C7	H13	106.954

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

using model chemistry: HSEh1PBE/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	-0.365
2	C	-0.024
3	H	0.122
4	H	0.122
5	C	0.064
6	C	-0.252
7	C	-0.252
8	H	0.103
9	H	0.103
10	H	0.095
11	H	0.095
12	H	0.095
13	H	0.095

<r²>	141.642
(<r²>)^1/2	11.901

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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