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	hartrees
Energy at 0K	-195.292328
Energy at 298.15K	-195.299386
HF Energy	-195.292328
Nuclear repulsion energy	157.875738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3010	17.81
2	A₁	3141	3002	6.22
3	A₁	3040	2906	56.13
4	A₁	2090	1998	37.61
5	A₁	1518	1452	2.48
6	A₁	1475	1410	7.73
7	A₁	1418	1356	0.82
8	A₁	1327	1268	19.41
9	A₁	1029	983	5.97
10	A₁	746	713	0.08
11	A₁	344	329	0.13
12	A₂	3096	2960	0.00
13	A₂	1483	1418	0.00
14	A₂	1011	966	0.00
15	A₂	621	594	0.00
16	A₂	131	125	0.00
17	B₁	3219	3078	3.46
18	B₁	3096	2960	41.24
19	B₁	1500	1434	16.42
20	B₁	1108	1060	0.04
21	B₁	1033	988	1.04
22	B₁	472	451	0.31
23	B₁	265	253	5.61
24	B₁	153	146	1.57
25	B₂	3147	3008	15.01
26	B₂	3037	2904	18.14
27	B₂	1477	1412	6.97
28	B₂	1405	1344	6.58
29	B₂	1227	1173	4.89
30	B₂	972	929	0.06
31	B₂	895	855	50.61
32	B₂	612	585	12.76
33	B₂	184	176	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.228
C2	0.000	0.000	0.928
H3	-0.926	0.000	2.791
H4	0.926	0.000	2.791
C5	0.000	0.000	-0.374
C6	0.000	1.281	-1.166
C7	0.000	-1.281	-1.166
H8	0.000	2.153	-0.516
H9	0.000	-2.153	-0.516
H10	0.880	1.326	-1.812
H11	-0.880	1.326	-1.812
H12	-0.880	-1.326	-1.812
H13	0.880	-1.326	-1.812

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3008	1.0836	1.0836	2.6023	3.6281	3.6281	3.4885	3.4885	4.3424	4.3424	4.3424	4.3424
C2	1.3008		2.0810	2.0810	1.3016	2.4545	2.4545	2.5926	2.5926	3.1682	3.1682	3.1682	3.1682
H3	1.0836	2.0810		1.8516	3.2979	4.2614	4.2614	4.0539	4.0539	5.1195	4.7907	4.7907	5.1195
H4	1.0836	2.0810	1.8516		3.2979	4.2614	4.2614	4.0539	4.0539	4.7907	5.1195	5.1195	4.7907
C5	2.6023	1.3016	3.2979	3.2979		1.5062	1.5062	2.1580	2.1580	2.1449	2.1449	2.1449	2.1449
C6	3.6281	2.4545	4.2614	4.2614	1.5062		2.5623	1.0876	3.4954	1.0923	1.0923	2.8265	2.8265
C7	3.6281	2.4545	4.2614	4.2614	1.5062	2.5623		3.4954	1.0876	2.8265	2.8265	1.0923	1.0923
H8	3.4885	2.5926	4.0539	4.0539	2.1580	1.0876	3.4954		4.3067	1.7711	1.7711	3.8157	3.8157
H9	3.4885	2.5926	4.0539	4.0539	2.1580	3.4954	1.0876	4.3067		3.8157	3.8157	1.7711	1.7711
H10	4.3424	3.1682	5.1195	4.7907	2.1449	1.0923	2.8265	1.7711	3.8157		1.7595	3.1829	2.6524
H11	4.3424	3.1682	4.7907	5.1195	2.1449	1.0923	2.8265	1.7711	3.8157	1.7595		2.6524	3.1829
H12	4.3424	3.1682	4.7907	5.1195	2.1449	2.8265	1.0923	3.8157	1.7711	3.1829	2.6524		1.7595
H13	4.3424	3.1682	5.1195	4.7907	2.1449	2.8265	1.0923	3.8157	1.7711	2.6524	3.1829	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.305
C2	C1	H4	121.305	C2	C5	C6	121.728
C2	C5	C7	121.728	H3	C1	H4	117.389
C5	C6	H8	111.584	C5	C6	H10	110.244
C5	C6	H11	110.244	C5	C7	H9	111.584
C5	C7	H12	110.244	C5	C7	H13	110.244
C6	C5	C7	116.545	H8	C6	H10	108.675
H8	C6	H11	108.675	H9	C7	H12	108.675
H9	C7	H13	108.675	H10	C6	H11	107.300
H12	C7	H13	107.300

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.362
2	C	-0.075
3	H	0.118
4	H	0.118
5	C	0.103
6	C	-0.224
7	C	-0.224
8	H	0.096
9	H	0.096
10	H	0.088
11	H	0.088
12	H	0.088
13	H	0.088

<r²>	141.639
(<r²>)^1/2	11.901

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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