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	hartrees
Energy at 0K	-195.238543
Energy at 298.15K	-195.245503
HF Energy	-195.238543
Nuclear repulsion energy	157.085097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	3026	18.34
2	A₁	3052	3005	17.01
3	A₁	2964	2919	73.94
4	A₁	2004	1973	31.52
5	A₁	1482	1460	0.63
6	A₁	1440	1418	6.18
7	A₁	1381	1360	2.40
8	A₁	1288	1268	20.00
9	A₁	1007	991	5.04
10	A₁	721	710	0.04
11	A₁	337	332	0.13
12	A₂	3009	2963	0.00
13	A₂	1444	1422	0.00
14	A₂	985	970	0.00
15	A₂	599	590	0.00
16	A₂	153	151	0.00
17	B₁	3117	3069	6.99
18	B₁	3009	2963	49.48
19	B₁	1461	1439	13.54
20	B₁	1073	1056	0.09
21	B₁	1000	985	1.44
22	B₁	441	435	0.19
23	B₁	249	245	5.81
24	B₁	171	168	1.44
25	B₂	3072	3025	20.38
26	B₂	2960	2915	23.18
27	B₂	1451	1429	6.03
28	B₂	1364	1343	3.04
29	B₂	1175	1157	6.70
30	B₂	948	934	0.01
31	B₂	837	825	46.12
32	B₂	589	580	12.20
33	B₂	174	171	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.241
C2	0.000	0.000	0.933
H3	-0.928	0.000	2.812
H4	0.928	0.000	2.812
C5	0.000	0.000	-0.377
C6	0.000	1.286	-1.173
C7	0.000	-1.286	-1.173
H8	0.000	2.163	-0.523
H9	0.000	-2.163	-0.523
H10	0.883	1.332	-1.824
H11	-0.883	1.332	-1.824
H12	-0.883	-1.332	-1.824
H13	0.883	-1.332	-1.824

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3081	1.0894	1.0894	2.6180	3.6481	3.6481	3.5099	3.5099	4.3675	4.3675	4.3675	4.3675
C2	1.3081		2.0956	2.0956	1.3099	2.4674	2.4674	2.6075	2.6075	3.1862	3.1862	3.1862	3.1862
H3	1.0894	2.0956		1.8554	3.3212	4.2888	4.2888	4.0820	4.0820	5.1519	4.8235	4.8235	5.1519
H4	1.0894	2.0956	1.8554		3.3212	4.2888	4.2888	4.0820	4.0820	4.8235	5.1519	5.1519	4.8235
C5	2.6180	1.3099	3.3212	3.3212		1.5122	1.5122	2.1680	2.1680	2.1553	2.1553	2.1553	2.1553
C6	3.6481	2.4674	4.2888	4.2888	1.5122		2.5714	1.0919	3.5095	1.0976	1.0976	2.8377	2.8377
C7	3.6481	2.4674	4.2888	4.2888	1.5122	2.5714		3.5095	1.0919	2.8377	2.8377	1.0976	1.0976
H8	3.5099	2.6075	4.0820	4.0820	2.1680	1.0919	3.5095		4.3262	1.7783	1.7783	3.8319	3.8319
H9	3.5099	2.6075	4.0820	4.0820	2.1680	3.5095	1.0919	4.3262		3.8319	3.8319	1.7783	1.7783
H10	4.3675	3.1862	5.1519	4.8235	2.1553	1.0976	2.8377	1.7783	3.8319		1.7653	3.1950	2.6631
H11	4.3675	3.1862	4.8235	5.1519	2.1553	1.0976	2.8377	1.7783	3.8319	1.7653		2.6631	3.1950
H12	4.3675	3.1862	4.8235	5.1519	2.1553	2.8377	1.0976	3.8319	1.7783	3.1950	2.6631		1.7653
H13	4.3675	3.1862	5.1519	4.8235	2.1553	2.8377	1.0976	3.8319	1.7783	2.6631	3.1950	1.7653

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	121.763
C2	C5	C7	121.763	H3	C1	H4	116.775
C5	C6	H8	111.711	C5	C6	H10	110.343
C5	C6	H11	110.343	C5	C7	H9	111.711
C5	C7	H12	110.343	C5	C7	H13	110.343
C6	C5	C7	116.475	H8	C6	H10	108.624
H8	C6	H11	108.624	H9	C7	H12	108.624
H9	C7	H13	108.624	H10	C6	H11	107.057
H12	C7	H13	107.057

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

using model chemistry: B97D3/aug-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	-0.954
2	C	0.736
3	H	0.154
4	H	0.154
5	C	0.464
6	C	-0.692
7	C	-0.692
8	H	0.127
9	H	0.127
10	H	0.144
11	H	0.144
12	H	0.144
13	H	0.144

<r²>	143.274
(<r²>)^1/2	11.970

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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