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	hartrees
Energy at 0K	-194.229923
Energy at 298.15K	-194.237048
Nuclear repulsion energy	156.745551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	3029	11.99
2	A₁	3122	3013	7.77
3	A₁	3038	2931	47.79
4	A₁	2084	2011	20.32
5	A₁	1571	1516	0.01
6	A₁	1528	1474	3.60
7	A₁	1462	1411	0.62
8	A₁	1344	1297	17.82
9	A₁	1050	1013	8.32
10	A₁	722	697	0.00
11	A₁	341	329	0.30
12	A₂	3079	2971	0.00
13	A₂	1544	1489	0.00
14	A₂	1043	1007	0.00
15	A₂	630	607	0.00
16	A₂	169	164	0.00
17	B₁	3186	3074	7.71
18	B₁	3082	2974	43.36
19	B₁	1561	1506	19.30
20	B₁	1137	1097	2.42
21	B₁	1071	1033	0.01
22	B₁	440	425	0.93
23	B₁	256	247	5.60
24	B₁	179	173	1.70
25	B₂	3139	3029	17.89
26	B₂	3034	2927	12.63
27	B₂	1548	1494	7.20
28	B₂	1447	1396	5.70
29	B₂	1190	1148	6.55
30	B₂	986	952	0.23
31	B₂	913	881	64.26
32	B₂	608	587	8.20
33	B₂	184	178	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.243
C2	0.000	0.000	0.937
H3	-0.924	0.000	2.817
H4	0.924	0.000	2.817
C5	0.000	0.000	-0.371
C6	0.000	1.292	-1.178
C7	0.000	-1.292	-1.178
H8	0.000	2.167	-0.523
H9	0.000	-2.167	-0.523
H10	0.887	1.334	-1.824
H11	-0.887	1.334	-1.824
H12	-0.887	-1.334	-1.824
H13	0.887	-1.334	-1.824

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3057	1.0881	1.0881	2.6139	3.6566	3.6566	3.5135	3.5135	4.3710	4.3710	4.3710	4.3710
C2	1.3057		2.0949	2.0949	1.3082	2.4786	2.4786	2.6130	2.6130	3.1922	3.1922	3.1922	3.1922
H3	1.0881	2.0949		1.8483	3.3196	4.2994	4.2994	4.0873	4.0873	5.1576	4.8294	4.8294	5.1576
H4	1.0881	2.0949	1.8483		3.3196	4.2994	4.2994	4.0873	4.0873	4.8294	5.1576	5.1576	4.8294
C5	2.6139	1.3082	3.3196	3.3196		1.5235	1.5235	2.1723	2.1723	2.1626	2.1626	2.1626	2.1626
C6	3.6566	2.4786	4.2994	4.2994	1.5235		2.5849	1.0926	3.5208	1.0979	1.0979	2.8463	2.8463
C7	3.6566	2.4786	4.2994	4.2994	1.5235	2.5849		3.5208	1.0926	2.8463	2.8463	1.0979	1.0979
H8	3.5135	2.6130	4.0873	4.0873	2.1723	1.0926	3.5208		4.3339	1.7814	1.7814	3.8387	3.8387
H9	3.5135	2.6130	4.0873	4.0873	2.1723	3.5208	1.0926	4.3339		3.8387	3.8387	1.7814	1.7814
H10	4.3710	3.1922	5.1576	4.8294	2.1626	1.0979	2.8463	1.7814	3.8387		1.7731	3.2033	2.6678
H11	4.3710	3.1922	4.8294	5.1576	2.1626	1.0979	2.8463	1.7814	3.8387	1.7731		2.6678	3.2033
H12	4.3710	3.1922	4.8294	5.1576	2.1626	2.8463	1.0979	3.8387	1.7814	3.2033	2.6678		1.7731
H13	4.3710	3.1922	5.1576	4.8294	2.1626	2.8463	1.0979	3.8387	1.7814	2.6678	3.2033	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.864
C2	C1	H4	121.864	C2	C5	C6	121.972
C2	C5	C7	121.972	H3	C1	H4	116.273
C5	C6	H8	111.201	C5	C6	H10	110.108
C5	C6	H11	110.108	C5	C7	H9	111.201
C5	C7	H12	110.108	C5	C7	H13	110.108
C6	C5	C7	116.056	H8	C6	H10	108.822
H8	C6	H11	108.822	H9	C7	H12	108.822
H9	C7	H13	108.822	H10	C6	H11	107.696
H12	C7	H13	107.696

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

using model chemistry: B3LYP/3-21G

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	-0.489	-0.474
2	C	0.178	0.012
3	H	0.202	0.193
4	H	0.202	0.192
5	C	-0.149	0.180
6	C	-0.578	-0.533
7	C	-0.578	-0.533
8	H	0.205	0.159
9	H	0.205	0.159
10	H	0.200	0.162
11	H	0.200	0.161
12	H	0.200	0.161
13	H	0.200	0.162

	x	y	z	Total
	0.000	0.000	-0.575	0.575
CHELPG
AIM
ESP	0.007	0.000	-0.587	0.587

<r²>	143.391
(<r²>)^1/2	11.975

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

using model chemistry: B3LYP/3-21G

States and conformations

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