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	hartrees
Energy at 0K	-32.966465
Energy at 298.15K	-32.973567
Nuclear repulsion energy	84.332071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3098	3019	32.04
2	A₁	3075	2996	18.44
3	A₁	2975	2899	88.14
4	A₁	2015	1964	24.97
5	A₁	1525	1486	0.01
6	A₁	1481	1443	5.80
7	A₁	1433	1397	0.37
8	A₁	1310	1276	21.59
9	A₁	1023	997	5.89
10	A₁	718	700	0.03
11	A₁	339	330	0.19
12	A₂	3037	2959	0.00
13	A₂	1500	1461	0.00
14	A₂	1014	988	0.00
15	A₂	612	596	0.00
16	A₂	148	144	0.00
17	B₁	3159	3078	18.94
18	B₁	3040	2963	84.83
19	B₁	1514	1475	20.92
20	B₁	1111	1082	0.10
21	B₁	1045	1019	0.21
22	B₁	473	461	0.13
23	B₁	267	260	7.71
24	B₁	166	162	1.34
25	B₂	3096	3017	31.39
26	B₂	2970	2895	30.18
27	B₂	1505	1467	8.15
28	B₂	1420	1384	8.21
29	B₂	1214	1183	7.34
30	B₂	974	949	0.18
31	B₂	901	878	66.56
32	B₂	605	590	12.52
33	B₂	185	180	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.307
C2	0.000	0.000	0.980
H3	-0.928	0.000	2.882
H4	0.928	0.000	2.882
C5	0.000	0.000	-0.350
C6	0.000	1.303	-1.158
C7	0.000	-1.303	-1.158
H8	0.000	2.183	-0.506
H9	0.000	-2.183	-0.506
H10	0.886	1.351	-1.809
H11	-0.886	1.351	-1.809
H12	-0.886	-1.351	-1.809
H13	0.886	-1.351	-1.809

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3270	1.0912	1.0912	2.6563	3.7011	3.7011	3.5602	3.5602	4.4215	4.4215	4.4215	4.4215
C2	1.3270		2.1160	2.1160	1.3293	2.5029	2.5029	2.6403	2.6403	3.2229	3.2229	3.2229	3.2229
H3	1.0912	2.1160		1.8550	3.3617	4.3442	4.3442	4.1352	4.1352	5.2073	4.8816	4.8816	5.2073
H4	1.0912	2.1160	1.8550		3.3617	4.3442	4.3442	4.1352	4.1352	4.8816	5.2073	5.2073	4.8816
C5	2.6563	1.3293	3.3617	3.3617		1.5328	1.5328	2.1882	2.1882	2.1772	2.1772	2.1772	2.1772
C6	3.7011	2.5029	4.3442	4.3442	1.5328		2.6052	1.0949	3.5456	1.1007	1.1007	2.8725	2.8725
C7	3.7011	2.5029	4.3442	4.3442	1.5328	2.6052		3.5456	1.0949	2.8725	2.8725	1.1007	1.1007
H8	3.5602	2.6403	4.1352	4.1352	2.1882	1.0949	3.5456		4.3651	1.7816	1.7816	3.8690	3.8690
H9	3.5602	2.6403	4.1352	4.1352	2.1882	3.5456	1.0949	4.3651		3.8690	3.8690	1.7816	1.7816
H10	4.4215	3.2229	5.2073	4.8816	2.1772	1.1007	2.8725	1.7816	3.8690		1.7717	3.2312	2.7021
H11	4.4215	3.2229	4.8816	5.2073	2.1772	1.1007	2.8725	1.7816	3.8690	1.7717		2.7021	3.2312
H12	4.4215	3.2229	4.8816	5.2073	2.1772	2.8725	1.1007	3.8690	1.7816	3.2312	2.7021		1.7717
H13	4.4215	3.2229	5.2073	4.8816	2.1772	2.8725	1.1007	3.8690	1.7816	2.7021	3.2312	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.793
C2	C1	H4	121.793	C2	C5	C6	121.809
C2	C5	C7	121.809	H3	C1	H4	116.414
C5	C6	H8	111.673	C5	C6	H10	110.449
C5	C6	H11	110.449	C5	C7	H9	111.673
C5	C7	H12	110.449	C5	C7	H13	110.449
C6	C5	C7	116.383	H8	C6	H10	108.473
H8	C6	H11	108.473	H9	C7	H12	108.473
H9	C7	H13	108.473	H10	C6	H11	107.184
H12	C7	H13	107.184

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

using model chemistry: B3LYP/CEP-121G

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	-0.678
2	C	0.186
3	H	0.141
4	H	0.141
5	C	0.339
6	C	-0.546
7	C	-0.546
8	H	0.177
9	H	0.177
10	H	0.152
11	H	0.152
12	H	0.152
13	H	0.152

<r²>	121.547
(<r²>)^1/2	11.025

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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