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	hartrees
Energy at 0K	-195.256840
Energy at 298.15K	-195.263904
Nuclear repulsion energy	157.425996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3020	20.28
2	A₁	3113	2997	14.34
3	A₁	3027	2914	65.64
4	A₁	2071	1994	28.02
5	A₁	1526	1469	0.36
6	A₁	1476	1421	7.45
7	A₁	1421	1368	0.42
8	A₁	1321	1272	18.54
9	A₁	1030	992	6.85
10	A₁	744	716	0.06
11	A₁	339	326	0.17
12	A₂	3075	2961	0.00
13	A₂	1485	1430	0.00
14	A₂	1006	968	0.00
15	A₂	615	593	0.00
16	A₂	156	150	0.00
17	B₁	3184	3066	7.81
18	B₁	3077	2962	55.81
19	B₁	1504	1448	20.50
20	B₁	1100	1059	0.25
21	B₁	1027	989	0.14
22	B₁	458	441	0.57
23	B₁	260	251	6.15
24	B₁	176	170	1.50
25	B₂	3136	3019	20.23
26	B₂	3022	2909	20.91
27	B₂	1493	1438	8.47
28	B₂	1405	1352	6.66
29	B₂	1223	1178	5.35
30	B₂	971	935	0.15
31	B₂	861	829	55.64
32	B₂	606	584	10.79
33	B₂	183	177	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.234
C2	0.000	0.000	0.930
H3	-0.926	0.000	2.805
H4	0.926	0.000	2.805
C5	0.000	0.000	-0.377
C6	0.000	1.283	-1.168
C7	0.000	-1.283	-1.168
H8	0.000	2.160	-0.520
H9	0.000	-2.160	-0.520
H10	0.881	1.337	-1.819
H11	-0.881	1.337	-1.819
H12	-0.881	-1.337	-1.819
H13	0.881	-1.337	-1.819

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3043	1.0883	1.0883	2.6115	3.6365	3.6365	3.5004	3.5004	4.3580	4.3580	4.3580	4.3580
C2	1.3043		2.0917	2.0917	1.3073	2.4596	2.4596	2.6019	2.6019	3.1812	3.1812	3.1812	3.1812
H3	1.0883	2.0917		1.8527	3.3147	4.2772	4.2772	4.0723	4.0723	5.1418	4.8140	4.8140	5.1418
H4	1.0883	2.0917	1.8527		3.3147	4.2772	4.2772	4.0723	4.0723	4.8140	5.1418	5.1418	4.8140
C5	2.6115	1.3073	3.3147	3.3147		1.5075	1.5075	2.1652	2.1652	2.1544	2.1544	2.1544	2.1544
C6	3.6365	2.4596	4.2772	4.2772	1.5075		2.5666	1.0907	3.5043	1.0964	1.0964	2.8399	2.8399
C7	3.6365	2.4596	4.2772	4.2772	1.5075	2.5666		3.5043	1.0907	2.8399	2.8399	1.0964	1.0964
H8	3.5004	2.6019	4.0723	4.0723	2.1652	1.0907	3.5043		4.3209	1.7724	1.7724	3.8334	3.8334
H9	3.5004	2.6019	4.0723	4.0723	2.1652	3.5043	1.0907	4.3209		3.8334	3.8334	1.7724	1.7724
H10	4.3580	3.1812	5.1418	4.8140	2.1544	1.0964	2.8399	1.7724	3.8334		1.7614	3.2019	2.6738
H11	4.3580	3.1812	4.8140	5.1418	2.1544	1.0964	2.8399	1.7724	3.8334	1.7614		2.6738	3.2019
H12	4.3580	3.1812	4.8140	5.1418	2.1544	2.8399	1.0964	3.8334	1.7724	3.2019	2.6738		1.7614
H13	4.3580	3.1812	5.1418	4.8140	2.1544	2.8399	1.0964	3.8334	1.7724	2.6738	3.2019	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.654
C2	C1	H4	121.654	C2	C5	C6	121.648
C2	C5	C7	121.648	H3	C1	H4	116.691
C5	C6	H8	111.883	C5	C6	H10	110.674
C5	C6	H11	110.674	C5	C7	H9	111.883
C5	C7	H12	110.674	C5	C7	H13	110.674
C6	C5	C7	116.705	H8	C6	H10	108.271
H8	C6	H11	108.271	H9	C7	H12	108.271
H9	C7	H13	108.271	H10	C6	H11	106.892
H12	C7	H13	106.892

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

using model chemistry: B3PW91/6-311G*

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	-0.564
2	C	0.124
3	H	0.230
4	H	0.230
5	C	-0.048
6	C	-0.679
7	C	-0.679
8	H	0.237
9	H	0.237
10	H	0.228
11	H	0.228
12	H	0.228
13	H	0.228

<r²>	142.401
(<r²>)^1/2	11.933

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

using model chemistry: B3PW91/6-311G*

States and conformations

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