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	hartrees
Energy at 0K	-195.059215
Energy at 298.15K	-195.066337
Nuclear repulsion energy	157.313573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3018	15.73
2	A₁	3158	3004	10.00
3	A₁	3056	2906	57.78
4	A₁	2103	2000	23.42
5	A₁	1544	1468	0.75
6	A₁	1496	1423	4.18
7	A₁	1437	1366	0.98
8	A₁	1340	1275	18.27
9	A₁	1041	990	8.32
10	A₁	755	718	0.04
11	A₁	339	323	0.19
12	A₂	3112	2959	0.00
13	A₂	1500	1426	0.00
14	A₂	1012	963	0.00
15	A₂	620	589	0.00
16	A₂	170	162	0.00
17	B₁	3230	3072	6.39
18	B₁	3113	2960	44.65
19	B₁	1517	1442	17.22
20	B₁	1110	1055	0.59
21	B₁	1035	984	0.12
22	B₁	468	445	0.43
23	B₁	270	257	4.44
24	B₁	184	175	1.35
25	B₂	3173	3017	16.12
26	B₂	3052	2902	17.59
27	B₂	1509	1435	6.85
28	B₂	1422	1352	4.48
29	B₂	1245	1184	4.28
30	B₂	980	932	0.41
31	B₂	876	833	54.64
32	B₂	613	583	7.89
33	B₂	185	176	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.238
C2	0.000	0.000	0.932
H3	-0.926	0.000	2.810
H4	0.926	0.000	2.810
C5	0.000	0.000	-0.379
C6	0.000	1.282	-1.170
C7	0.000	-1.282	-1.170
H8	0.000	2.160	-0.519
H9	0.000	-2.160	-0.519
H10	0.882	1.333	-1.822
H11	-0.882	1.333	-1.822
H12	-0.882	-1.333	-1.822
H13	0.882	-1.333	-1.822

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3062	1.0889	1.0889	2.6165	3.6409	3.6409	3.5024	3.5024	4.3629	4.3629	4.3629	4.3629
C2	1.3062		2.0944	2.0944	1.3103	2.4617	2.4617	2.6019	2.6019	3.1837	3.1837	3.1837	3.1837
H3	1.0889	2.0944		1.8529	3.3205	4.2826	4.2826	4.0752	4.0752	5.1478	4.8198	4.8198	5.1478
H4	1.0889	2.0944	1.8529		3.3205	4.2826	4.2826	4.0752	4.0752	4.8198	5.1478	5.1478	4.8198
C5	2.6165	1.3103	3.3205	3.3205		1.5066	1.5066	2.1644	2.1644	2.1535	2.1535	2.1535	2.1535
C6	3.6409	2.4617	4.2826	4.2826	1.5066		2.5642	1.0925	3.5028	1.0979	1.0979	2.8360	2.8360
C7	3.6409	2.4617	4.2826	4.2826	1.5066	2.5642		3.5028	1.0925	2.8360	2.8360	1.0979	1.0979
H8	3.5024	2.6019	4.0752	4.0752	2.1644	1.0925	3.5028		4.3196	1.7769	1.7769	3.8308	3.8308
H9	3.5024	2.6019	4.0752	4.0752	2.1644	3.5028	1.0925	4.3196		3.8308	3.8308	1.7769	1.7769
H10	4.3629	3.1837	5.1478	4.8198	2.1535	1.0979	2.8360	1.7769	3.8308		1.7642	3.1972	2.6665
H11	4.3629	3.1837	4.8198	5.1478	2.1535	1.0979	2.8360	1.7769	3.8308	1.7642		2.6665	3.1972
H12	4.3629	3.1837	4.8198	5.1478	2.1535	2.8360	1.0979	3.8308	1.7769	3.1972	2.6665		1.7642
H13	4.3629	3.1837	5.1478	4.8198	2.1535	2.8360	1.0979	3.8308	1.7769	2.6665	3.1972	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.698
C2	C1	H4	121.698	C2	C5	C6	121.678
C2	C5	C7	121.678	H3	C1	H4	116.605
C5	C6	H8	111.777	C5	C6	H10	110.572
C5	C6	H11	110.572	C5	C7	H9	111.777
C5	C7	H12	110.572	C5	C7	H13	110.572
C6	C5	C7	116.643	H8	C6	H10	108.424
H8	C6	H11	108.424	H9	C7	H12	108.424
H9	C7	H13	108.424	H10	C6	H11	106.911
H12	C7	H13	106.911

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.587
2	C	0.267
3	H	0.184
4	H	0.184
5	C	-0.043
6	C	-0.551
7	C	-0.551
8	H	0.191
9	H	0.191
10	H	0.179
11	H	0.179
12	H	0.179
13	H	0.179

<r²>	142.292
(<r²>)^1/2	11.929

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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