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	hartrees
Energy at 0K	-195.314200
Energy at 298.15K	-195.321289
Nuclear repulsion energy	156.778602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3021	17.49
2	A₁	3123	3011	10.28
3	A₁	3025	2917	69.17
4	A₁	2056	1983	32.46
5	A₁	1518	1464	0.45
6	A₁	1478	1425	5.99
7	A₁	1418	1367	1.25
8	A₁	1318	1271	20.82
9	A₁	1028	991	5.52
10	A₁	735	709	0.02
11	A₁	342	330	0.13
12	A₂	3073	2963	0.00
13	A₂	1480	1427	0.00
14	A₂	1003	967	0.00
15	A₂	611	589	0.00
16	A₂	161	156	0.00
17	B₁	3195	3080	5.24
18	B₁	3074	2964	47.36
19	B₁	1496	1442	18.00
20	B₁	1098	1058	0.08
21	B₁	1029	992	0.50
22	B₁	467	450	0.42
23	B₁	265	256	7.10
24	B₁	178	172	1.70
25	B₂	3133	3021	20.19
26	B₂	3021	2913	21.68
27	B₂	1487	1433	7.79
28	B₂	1403	1352	4.37
29	B₂	1208	1165	6.42
30	B₂	967	933	0.06
31	B₂	875	844	58.24
32	B₂	606	584	12.40
33	B₂	186	179	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.247
C2	0.000	0.000	0.935
H3	-0.927	0.000	2.817
H4	0.927	0.000	2.817
C5	0.000	0.000	-0.378
C6	0.000	1.289	-1.175
C7	0.000	-1.289	-1.175
H8	0.000	2.167	-0.526
H9	0.000	-2.167	-0.526
H10	0.883	1.338	-1.826
H11	-0.883	1.338	-1.826
H12	-0.883	-1.338	-1.826
H13	0.883	-1.338	-1.826

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3111	1.0887	1.0887	2.6243	3.6566	3.6566	3.5188	3.5188	4.3764	4.3764	4.3764	4.3764
C2	1.3111		2.0976	2.0976	1.3131	2.4732	2.4732	2.6137	2.6137	3.1927	3.1927	3.1927	3.1927
H3	1.0887	2.0976		1.8545	3.3265	4.2965	4.2965	4.0902	4.0902	5.1596	4.8318	4.8318	5.1596
H4	1.0887	2.0976	1.8545		3.3265	4.2965	4.2965	4.0902	4.0902	4.8318	5.1596	5.1596	4.8318
C5	2.6243	1.3131	3.3265	3.3265		1.5159	1.5159	2.1722	2.1722	2.1601	2.1601	2.1601	2.1601
C6	3.6566	2.4732	4.2965	4.2965	1.5159		2.5782	1.0923	3.5168	1.0977	1.0977	2.8466	2.8466
C7	3.6566	2.4732	4.2965	4.2965	1.5159	2.5782		3.5168	1.0923	2.8466	2.8466	1.0977	1.0977
H8	3.5188	2.6137	4.0902	4.0902	2.1722	1.0923	3.5168		4.3344	1.7770	1.7770	3.8412	3.8412
H9	3.5188	2.6137	4.0902	4.0902	2.1722	3.5168	1.0923	4.3344		3.8412	3.8412	1.7770	1.7770
H10	4.3764	3.1927	5.1596	4.8318	2.1601	1.0977	2.8466	1.7770	3.8412		1.7657	3.2057	2.6756
H11	4.3764	3.1927	4.8318	5.1596	2.1601	1.0977	2.8466	1.7770	3.8412	1.7657		2.6756	3.2057
H12	4.3764	3.1927	4.8318	5.1596	2.1601	2.8466	1.0977	3.8412	1.7770	3.2057	2.6756		1.7657
H13	4.3764	3.1927	5.1596	4.8318	2.1601	2.8466	1.0977	3.8412	1.7770	2.6756	3.2057	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.596
C2	C1	H4	121.596	C2	C5	C6	121.747
C2	C5	C7	121.747	H3	C1	H4	116.807
C5	C6	H8	111.757	C5	C6	H10	110.460
C5	C6	H11	110.460	C5	C7	H9	111.757
C5	C7	H12	110.460	C5	C7	H13	110.460
C6	C5	C7	116.506	H8	C6	H10	108.468
H8	C6	H11	108.468	H9	C7	H12	108.468
H9	C7	H13	108.468	H10	C6	H11	107.081
H12	C7	H13	107.081

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

using model chemistry: B3LYP/6-31+G**

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	-0.455	-0.471
2	C	0.680	-0.010
3	H	0.149	0.186
4	H	0.149	0.186
5	C	-0.335	0.230
6	C	-0.563	-0.452
7	C	-0.563	-0.452
8	H	0.160	0.129
9	H	0.160	0.129
10	H	0.154	0.132
11	H	0.154	0.130
12	H	0.154	0.130
13	H	0.154	0.132

	x	y	z	Total
	0.000	0.000	-0.658	0.658
CHELPG
AIM
ESP	0.018	0.000	-0.655	0.655

<r²>	143.945
(<r²>)^1/2	11.998

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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