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	hartrees
Energy at 0K	-195.365747
Energy at 298.15K	-195.372848
HF Energy	-195.365747
Nuclear repulsion energy	157.413890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	3014	16.27
2	A₁	3110	3002	10.17
3	A₁	3019	2915	62.60
4	A₁	2057	1986	33.49
5	A₁	1518	1466	0.62
6	A₁	1477	1426	6.65
7	A₁	1419	1370	1.07
8	A₁	1319	1273	19.07
9	A₁	1028	993	5.56
10	A₁	734	709	0.02
11	A₁	344	332	0.12
12	A₂	3061	2955	0.00
13	A₂	1479	1428	0.00
14	A₂	1007	972	0.00
15	A₂	615	594	0.00
16	A₂	158	153	0.00
17	B₁	3177	3068	5.02
18	B₁	3062	2956	46.33
19	B₁	1495	1443	17.84
20	B₁	1101	1063	0.00
21	B₁	1030	994	0.56
22	B₁	461	445	0.19
23	B₁	259	251	6.37
24	B₁	176	170	1.45
25	B₂	3121	3013	19.12
26	B₂	3015	2910	17.78
27	B₂	1487	1435	6.94
28	B₂	1403	1354	4.40
29	B₂	1202	1161	6.40
30	B₂	968	935	0.00
31	B₂	883	853	53.94
32	B₂	609	588	12.86
33	B₂	186	180	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.234
C2	0.000	0.000	0.931
H3	-0.925	0.000	2.803
H4	0.925	0.000	2.803
C5	0.000	0.000	-0.374
C6	0.000	1.286	-1.170
C7	0.000	-1.286	-1.170
H8	0.000	2.161	-0.521
H9	0.000	-2.161	-0.521
H10	0.880	1.335	-1.818
H11	-0.880	1.335	-1.818
H12	-0.880	-1.335	-1.818
H13	0.880	-1.335	-1.818

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3032	1.0858	1.0858	2.6083	3.6385	3.6385	3.5017	3.5017	4.3562	4.3562	4.3562	4.3562
C2	1.3032		2.0881	2.0881	1.3051	2.4628	2.4628	2.6035	2.6035	3.1801	3.1801	3.1801	3.1801
H3	1.0858	2.0881		1.8497	3.3092	4.2768	4.2768	4.0715	4.0715	5.1376	4.8102	4.8102	5.1376
H4	1.0858	2.0881	1.8497		3.3092	4.2768	4.2768	4.0715	4.0715	4.8102	5.1376	5.1376	4.8102
C5	2.6083	1.3051	3.3092	3.3092		1.5118	1.5118	2.1658	2.1658	2.1543	2.1543	2.1543	2.1543
C6	3.6385	2.4628	4.2768	4.2768	1.5118		2.5712	1.0891	3.5068	1.0945	1.0945	2.8391	2.8391
C7	3.6385	2.4628	4.2768	4.2768	1.5118	2.5712		3.5068	1.0891	2.8391	2.8391	1.0945	1.0945
H8	3.5017	2.6035	4.0715	4.0715	2.1658	1.0891	3.5068		4.3215	1.7717	1.7717	3.8306	3.8306
H9	3.5017	2.6035	4.0715	4.0715	2.1658	3.5068	1.0891	4.3215		3.8306	3.8306	1.7717	1.7717
H10	4.3562	3.1801	5.1376	4.8102	2.1543	1.0945	2.8391	1.7717	3.8306		1.7609	3.1976	2.6690
H11	4.3562	3.1801	4.8102	5.1376	2.1543	1.0945	2.8391	1.7717	3.8306	1.7609		2.6690	3.1976
H12	4.3562	3.1801	4.8102	5.1376	2.1543	2.8391	1.0945	3.8306	1.7717	3.1976	2.6690		1.7609
H13	4.3562	3.1801	5.1376	4.8102	2.1543	2.8391	1.0945	3.8306	1.7717	2.6690	3.1976	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.599
C2	C1	H4	121.599	C2	C5	C6	121.747
C2	C5	C7	121.747	H3	C1	H4	116.802
C5	C6	H8	111.728	C5	C6	H10	110.470
C5	C6	H11	110.470	C5	C7	H9	111.728
C5	C7	H12	110.470	C5	C7	H13	110.470
C6	C5	C7	116.506	H8	C6	H10	108.461
H8	C6	H11	108.461	H9	C7	H12	108.461
H9	C7	H13	108.461	H10	C6	H11	107.105
H12	C7	H13	107.105

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

using model chemistry: B3LYP/TZVP

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	-0.310
2	C	0.072
3	H	0.130
4	H	0.130
5	C	-0.078
6	C	-0.350
7	C	-0.350
8	H	0.135
9	H	0.135
10	H	0.121
11	H	0.121
12	H	0.121
13	H	0.121

<r²>	142.805
(<r²>)^1/2	11.950

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

using model chemistry: B3LYP/TZVP

States and conformations

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