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	hartrees
Energy at 0K	-195.365166
Energy at 298.15K	-195.372272
Nuclear repulsion energy	157.537656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	3010	15.51
2	A₁	3103	3001	9.88
3	A₁	3011	2912	62.06
4	A₁	2048	1980	35.81
5	A₁	1515	1465	0.52
6	A₁	1475	1427	7.40
7	A₁	1416	1369	1.67
8	A₁	1316	1273	21.60
9	A₁	1027	993	5.27
10	A₁	733	709	0.06
11	A₁	343	331	0.13
12	A₂	3051	2950	0.00
13	A₂	1477	1428	0.00
14	A₂	1004	971	0.00
15	A₂	615	595	0.00
16	A₂	162	157	0.00
17	B₁	3170	3065	3.96
18	B₁	3052	2952	41.42
19	B₁	1493	1444	15.20
20	B₁	1098	1062	0.05
21	B₁	1029	995	1.39
22	B₁	463	447	0.15
23	B₁	260	251	6.17
24	B₁	179	173	1.23
25	B₂	3112	3009	17.21
26	B₂	3007	2907	17.89
27	B₂	1485	1436	6.67
28	B₂	1400	1354	4.24
29	B₂	1202	1163	5.99
30	B₂	967	935	0.00
31	B₂	883	854	49.18
32	B₂	608	588	13.02
33	B₂	185	179	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.233
C2	0.000	0.000	0.930
H3	-0.924	0.000	2.801
H4	0.924	0.000	2.801
C5	0.000	0.000	-0.374
C6	0.000	1.284	-1.169
C7	0.000	-1.284	-1.169
H8	0.000	2.159	-0.522
H9	0.000	-2.159	-0.522
H10	0.879	1.333	-1.817
H11	-0.879	1.333	-1.817
H12	-0.879	-1.333	-1.817
H13	0.879	-1.333	-1.817

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3027	1.0845	1.0845	2.6067	3.6362	3.6362	3.5006	3.5006	4.3534	4.3534	4.3534	4.3534
C2	1.3027		2.0866	2.0866	1.3041	2.4609	2.4609	2.6024	2.6024	3.1777	3.1777	3.1777	3.1777
H3	1.0845	2.0866		1.8471	3.3068	4.2738	4.2738	4.0697	4.0697	5.1339	4.8072	4.8072	5.1339
H4	1.0845	2.0866	1.8471		3.3068	4.2738	4.2738	4.0697	4.0697	4.8072	5.1339	5.1339	4.8072
C5	2.6067	1.3041	3.3068	3.3068		1.5106	1.5106	2.1644	2.1644	2.1525	2.1525	2.1525	2.1525
C6	3.6362	2.4609	4.2738	4.2738	1.5106		2.5689	1.0878	3.5039	1.0933	1.0933	2.8364	2.8364
C7	3.6362	2.4609	4.2738	4.2738	1.5106	2.5689		3.5039	1.0878	2.8364	2.8364	1.0933	1.0933
H8	3.5006	2.6024	4.0697	4.0697	2.1644	1.0878	3.5039		4.3186	1.7696	1.7696	3.8270	3.8270
H9	3.5006	2.6024	4.0697	4.0697	2.1644	3.5039	1.0878	4.3186		3.8270	3.8270	1.7696	1.7696
H10	4.3534	3.1777	5.1339	4.8072	2.1525	1.0933	2.8364	1.7696	3.8270		1.7582	3.1939	2.6663
H11	4.3534	3.1777	4.8072	5.1339	2.1525	1.0933	2.8364	1.7696	3.8270	1.7582		2.6663	3.1939
H12	4.3534	3.1777	4.8072	5.1339	2.1525	2.8364	1.0933	3.8270	1.7696	3.1939	2.6663		1.7582
H13	4.3534	3.1777	5.1339	4.8072	2.1525	2.8364	1.0933	3.8270	1.7696	2.6663	3.1939	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.612
C2	C1	H4	121.612	C2	C5	C6	121.757
C2	C5	C7	121.757	H3	C1	H4	116.776
C5	C6	H8	111.781	C5	C6	H10	110.482
C5	C6	H11	110.482	C5	C7	H9	111.781
C5	C7	H12	110.482	C5	C7	H13	110.482
C6	C5	C7	116.487	H8	C6	H10	108.451
H8	C6	H11	108.451	H9	C7	H12	108.451
H9	C7	H13	108.451	H10	C6	H11	107.042
H12	C7	H13	107.042

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

using model chemistry: B3LYP/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	-0.408
2	C	0.304
3	H	0.164
4	H	0.164
5	C	-0.103
6	C	-0.498
7	C	-0.498
8	H	0.134
9	H	0.134
10	H	0.152
11	H	0.152
12	H	0.152
13	H	0.152

<r²>	142.659
(<r²>)^1/2	11.944

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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