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	hartrees
Energy at 0K	-195.290982
Energy at 298.15K	-195.298094
Nuclear repulsion energy	157.688269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3019	16.88
2	A₁	3134	2998	9.58
3	A₁	3041	2909	58.14
4	A₁	2086	1996	30.10
5	A₁	1519	1453	1.07
6	A₁	1470	1406	8.10
7	A₁	1412	1351	0.39
8	A₁	1322	1265	18.15
9	A₁	1029	984	7.06
10	A₁	749	717	0.09
11	A₁	339	324	0.19
12	A₂	3095	2961	0.00
13	A₂	1475	1411	0.00
14	A₂	1002	959	0.00
15	A₂	618	591	0.00
16	A₂	161	154	0.00
17	B₁	3209	3070	4.75
18	B₁	3096	2962	47.03
19	B₁	1492	1428	18.73
20	B₁	1097	1050	0.23
21	B₁	1021	977	0.32
22	B₁	463	443	0.48
23	B₁	262	251	6.22
24	B₁	179	171	1.60
25	B₂	3155	3018	16.39
26	B₂	3037	2906	18.20
27	B₂	1483	1418	7.78
28	B₂	1397	1337	6.67
29	B₂	1231	1178	5.59
30	B₂	970	928	0.21
31	B₂	879	841	52.28
32	B₂	610	584	11.96
33	B₂	184	176	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.231
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	1.282	-1.166
C7	0.000	-1.282	-1.166
H8	0.000	2.155	-0.515
H9	0.000	-2.155	-0.515
H10	0.881	1.332	-1.815
H11	-0.881	1.332	-1.815
H12	-0.881	-1.332	-1.815
H13	0.881	-1.332	-1.815

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3026	1.0859	1.0859	2.6082	3.6308	3.6308	3.4907	3.4907	4.3493	4.3493	4.3493	4.3493
C2	1.3026		2.0862	2.0862	1.3055	2.4555	2.4555	2.5939	2.5939	3.1739	3.1739	3.1739	3.1739
H3	1.0859	2.0862		1.8528	3.3071	4.2674	4.2674	4.0590	4.0590	5.1294	4.8008	4.8008	5.1294
H4	1.0859	2.0862	1.8528		3.3071	4.2674	4.2674	4.0590	4.0590	4.8008	5.1294	5.1294	4.8008
C5	2.6082	1.3055	3.3071	3.3071		1.5053	1.5053	2.1597	2.1597	2.1485	2.1485	2.1485	2.1485
C6	3.6308	2.4555	4.2674	4.2674	1.5053		2.5642	1.0891	3.4985	1.0948	1.0948	2.8340	2.8340
C7	3.6308	2.4555	4.2674	4.2674	1.5053	2.5642		3.4985	1.0891	2.8340	2.8340	1.0948	1.0948
H8	3.4907	2.5939	4.0590	4.0590	2.1597	1.0891	3.4985		4.3105	1.7724	1.7724	3.8246	3.8246
H9	3.4907	2.5939	4.0590	4.0590	2.1597	3.4985	1.0891	4.3105		3.8246	3.8246	1.7724	1.7724
H10	4.3493	3.1739	5.1294	4.8008	2.1485	1.0948	2.8340	1.7724	3.8246		1.7611	3.1941	2.6647
H11	4.3493	3.1739	4.8008	5.1294	2.1485	1.0948	2.8340	1.7724	3.8246	1.7611		2.6647	3.1941
H12	4.3493	3.1739	4.8008	5.1294	2.1485	2.8340	1.0948	3.8246	1.7724	3.1941	2.6647		1.7611
H13	4.3493	3.1739	5.1294	4.8008	2.1485	2.8340	1.0948	3.8246	1.7724	2.6647	3.1941	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.451
C2	C1	H4	121.451	C2	C5	C6	121.598
C2	C5	C7	121.598	H3	C1	H4	117.098
C5	C6	H8	111.695	C5	C6	H10	110.455
C5	C6	H11	110.455	C5	C7	H9	111.695
C5	C7	H12	110.455	C5	C7	H13	110.455
C6	C5	C7	116.804	H8	C6	H10	108.501
H8	C6	H11	108.501	H9	C7	H12	108.501
H9	C7	H13	108.501	H10	C6	H11	107.091
H12	C7	H13	107.091

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

using model chemistry: mPW1PW91/6-311G**

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
1	C	-0.284
2	C	0.043
3	H	0.138
4	H	0.138
5	C	-0.240
6	C	-0.284
7	C	-0.284
8	H	0.131
9	H	0.131
10	H	0.128
11	H	0.128
12	H	0.128
13	H	0.128

<r²>	141.874
(<r²>)^1/2	11.911

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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