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	hartrees
Energy at 0K	-194.009893
Energy at 298.15K	-194.017403
Nuclear repulsion energy	158.349878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	2975	10.47
2	A₁	3251	2960	20.95
3	A₁	3153	2871	81.07
4	A₁	2193	1996	53.64
5	A₁	1632	1485	1.16
6	A₁	1595	1452	5.87
7	A₁	1541	1403	3.99
8	A₁	1412	1286	31.58
9	A₁	1107	1008	3.71
10	A₁	773	704	0.00
11	A₁	364	331	0.07
12	A₂	3191	2905	0.00
13	A₂	1593	1450	0.00
14	A₂	1088	991	0.00
15	A₂	664	605	0.00
16	A₂	181	165	0.00
17	B₁	3341	3042	4.87
18	B₁	3195	2909	62.16
19	B₁	1609	1465	13.58
20	B₁	1202	1095	0.49
21	B₁	1120	1020	3.36
22	B₁	516	470	0.09
23	B₁	289	263	6.97
24	B₁	202	184	1.27
25	B₂	3250	2959	23.85
26	B₂	3148	2866	19.69
27	B₂	1601	1457	5.63
28	B₂	1527	1390	3.07
29	B₂	1304	1188	5.25
30	B₂	1045	952	0.00
31	B₂	1001	911	55.70
32	B₂	659	600	17.04
33	B₂	206	187	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.218
C2	0.000	0.000	0.923
H3	-0.919	0.000	2.776
H4	0.919	0.000	2.776
C5	0.000	0.000	-0.370
C6	0.000	1.285	-1.162
C7	0.000	-1.285	-1.162
H8	0.000	2.150	-0.515
H9	0.000	-2.150	-0.515
H10	0.874	1.332	-1.803
H11	-0.874	1.332	-1.803
H12	-0.874	-1.332	-1.803
H13	0.874	-1.332	-1.803

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.2949	1.0747	1.0747	2.5886	3.6158	3.6158	3.4779	3.4779	4.3254	4.3254	4.3254	4.3254
C2	1.2949		2.0675	2.0675	1.2937	2.4490	2.4490	2.5871	2.5871	3.1578	3.1578	3.1578	3.1578
H3	1.0747	2.0675		1.8379	3.2772	4.2421	4.2421	4.0370	4.0370	5.0943	4.7684	4.7684	5.0943
H4	1.0747	2.0675	1.8379		3.2772	4.2421	4.2421	4.0370	4.0370	4.7684	5.0943	5.0943	4.7684
C5	2.5886	1.2937	3.2772	3.2772		1.5089	1.5089	2.1551	2.1551	2.1428	2.1428	2.1428	2.1428
C6	3.6158	2.4490	4.2421	4.2421	1.5089		2.5695	1.0801	3.4952	1.0854	1.0854	2.8327	2.8327
C7	3.6158	2.4490	4.2421	4.2421	1.5089	2.5695		3.4952	1.0801	2.8327	2.8327	1.0854	1.0854
H8	3.4779	2.5871	4.0370	4.0370	2.1551	1.0801	3.4952		4.3004	1.7583	1.7583	3.8143	3.8143
H9	3.4779	2.5871	4.0370	4.0370	2.1551	3.4952	1.0801	4.3004		3.8143	3.8143	1.7583	1.7583
H10	4.3254	3.1578	5.0943	4.7684	2.1428	1.0854	2.8327	1.7583	3.8143		1.7487	3.1870	2.6643
H11	4.3254	3.1578	4.7684	5.0943	2.1428	1.0854	2.8327	1.7583	3.8143	1.7487		2.6643	3.1870
H12	4.3254	3.1578	4.7684	5.0943	2.1428	2.8327	1.0854	3.8143	1.7583	3.1870	2.6643		1.7487
H13	4.3254	3.1578	5.0943	4.7684	2.1428	2.8327	1.0854	3.8143	1.7583	2.6643	3.1870	1.7487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.230
C2	C1	H4	121.230	C2	C5	C6	121.630
C2	C5	C7	121.630	H3	C1	H4	117.541
C5	C6	H8	111.621	C5	C6	H10	110.309
C5	C6	H11	110.309	C5	C7	H9	111.621
C5	C7	H12	110.309	C5	C7	H13	110.309
C6	C5	C7	116.740	H8	C6	H10	108.572
H8	C6	H11	108.572	H9	C7	H12	108.572
H9	C7	H13	108.572	H10	C6	H11	107.335
H12	C7	H13	107.335

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

using model chemistry: HF/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	-1.351
2	C	0.896
3	H	0.319
4	H	0.319
5	C	0.336
6	C	-1.047
7	C	-1.047
8	H	0.259
9	H	0.259
10	H	0.264
11	H	0.264
12	H	0.264
13	H	0.264

<r²>	141.305
(<r²>)^1/2	11.887

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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