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	hartrees
Energy at 0K	-194.004406
Energy at 298.15K	-194.011902
Nuclear repulsion energy	158.334207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	2967	10.28
2	A₁	3250	2953	20.87
3	A₁	3152	2864	79.28
4	A₁	2191	1991	52.09
5	A₁	1631	1482	0.97
6	A₁	1594	1449	6.22
7	A₁	1541	1400	3.89
8	A₁	1412	1283	31.79
9	A₁	1107	1006	3.86
10	A₁	773	702	0.00
11	A₁	364	331	0.07
12	A₂	3190	2899	0.00
13	A₂	1593	1447	0.00
14	A₂	1086	987	0.00
15	A₂	664	604	0.00
16	A₂	180	164	0.00
17	B₁	3340	3035	4.75
18	B₁	3194	2902	61.42
19	B₁	1609	1462	13.98
20	B₁	1200	1090	0.47
21	B₁	1119	1017	3.25
22	B₁	514	467	0.07
23	B₁	288	262	7.09
24	B₁	201	183	1.26
25	B₂	3248	2951	23.80
26	B₂	3147	2859	19.51
27	B₂	1601	1455	5.78
28	B₂	1527	1387	3.14
29	B₂	1305	1186	5.09
30	B₂	1044	948	0.00
31	B₂	1003	911	57.15
32	B₂	660	600	17.01
33	B₂	206	188	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.218
C2	0.000	0.000	0.924
H3	-0.919	0.000	2.776
H4	0.919	0.000	2.776
C5	0.000	0.000	-0.370
C6	0.000	1.285	-1.162
C7	0.000	-1.285	-1.162
H8	0.000	2.151	-0.516
H9	0.000	-2.151	-0.516
H10	0.874	1.332	-1.803
H11	-0.874	1.332	-1.803
H12	-0.874	-1.332	-1.803
H13	0.874	-1.332	-1.803

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.2947	1.0749	1.0749	2.5883	3.6161	3.6161	3.4790	3.4790	4.3258	4.3258	4.3258	4.3258
C2	1.2947		2.0679	2.0679	1.2935	2.4494	2.4494	2.5882	2.5882	3.1584	3.1584	3.1584	3.1584
H3	1.0749	2.0679		1.8375	3.2775	4.2430	4.2430	4.0385	4.0385	5.0953	4.7695	4.7695	5.0953
H4	1.0749	2.0679	1.8375		3.2775	4.2430	4.2430	4.0385	4.0385	4.7695	5.0953	5.0953	4.7695
C5	2.5883	1.2935	3.2775	3.2775		1.5092	1.5092	2.1557	2.1557	2.1434	2.1434	2.1434	2.1434
C6	3.6161	2.4494	4.2430	4.2430	1.5092		2.5695	1.0803	3.4957	1.0855	1.0855	2.8329	2.8329
C7	3.6161	2.4494	4.2430	4.2430	1.5092	2.5695		3.4957	1.0803	2.8329	2.8329	1.0855	1.0855
H8	3.4790	2.5882	4.0385	4.0385	2.1557	1.0803	3.4957		4.3016	1.7581	1.7581	3.8150	3.8150
H9	3.4790	2.5882	4.0385	4.0385	2.1557	3.4957	1.0803	4.3016		3.8150	3.8150	1.7581	1.7581
H10	4.3258	3.1584	5.0953	4.7695	2.1434	1.0855	2.8329	1.7581	3.8150		1.7490	3.1875	2.6649
H11	4.3258	3.1584	4.7695	5.0953	2.1434	1.0855	2.8329	1.7581	3.8150	1.7490		2.6649	3.1875
H12	4.3258	3.1584	4.7695	5.0953	2.1434	2.8329	1.0855	3.8150	1.7581	3.1875	2.6649		1.7490
H13	4.3258	3.1584	5.0953	4.7695	2.1434	2.8329	1.0855	3.8150	1.7581	2.6649	3.1875	1.7490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.265
C2	C1	H4	121.265	C2	C5	C6	121.650
C2	C5	C7	121.650	H3	C1	H4	117.469
C5	C6	H8	111.642	C5	C6	H10	110.330
C5	C6	H11	110.330	C5	C7	H9	111.642
C5	C7	H12	110.330	C5	C7	H13	110.330
C6	C5	C7	116.700	H8	C6	H10	108.537
H8	C6	H11	108.537	H9	C7	H12	108.537
H9	C7	H13	108.537	H10	C6	H11	107.339
H12	C7	H13	107.339

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.377
2	C	0.230
3	H	0.150
4	H	0.150
5	C	-0.022
6	C	-0.444
7	C	-0.444
8	H	0.115
9	H	0.115
10	H	0.132
11	H	0.132
12	H	0.132
13	H	0.132

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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