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	hartrees
Energy at 0K	-194.013993
Energy at 298.15K	-194.021482
HF Energy	-194.013993
Nuclear repulsion energy	158.349288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	2963	10.63
2	A₁	3255	2950	21.08
3	A₁	3156	2861	80.31
4	A₁	2195	1990	51.56
5	A₁	1632	1479	1.23
6	A₁	1595	1446	5.53
7	A₁	1541	1397	3.84
8	A₁	1413	1281	30.27
9	A₁	1107	1004	3.85
10	A₁	774	701	0.00
11	A₁	364	330	0.06
12	A₂	3195	2896	0.00
13	A₂	1593	1444	0.00
14	A₂	1087	986	0.00
15	A₂	664	602	0.00
16	A₂	181	164	0.00
17	B₁	3344	3031	5.55
18	B₁	3199	2899	64.13
19	B₁	1609	1459	13.93
20	B₁	1201	1089	0.38
21	B₁	1120	1016	3.07
22	B₁	516	468	0.09
23	B₁	289	262	6.86
24	B₁	201	182	1.23
25	B₂	3253	2949	24.81
26	B₂	3151	2856	19.97
27	B₂	1601	1451	5.52
28	B₂	1527	1384	2.83
29	B₂	1304	1182	5.40
30	B₂	1044	946	0.00
31	B₂	1001	907	56.58
32	B₂	660	598	16.59
33	B₂	206	187	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.217
C2	0.000	0.000	0.923
H3	-0.919	0.000	2.774
H4	0.919	0.000	2.774
C5	0.000	0.000	-0.370
C6	0.000	1.284	-1.161
C7	0.000	-1.284	-1.161
H8	0.000	2.150	-0.514
H9	0.000	-2.150	-0.514
H10	0.874	1.332	-1.802
H11	-0.874	1.332	-1.802
H12	-0.874	-1.332	-1.802
H13	0.874	-1.332	-1.802

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.2940	1.0746	1.0746	2.5871	3.6135	3.6135	3.4754	3.4754	4.3228	4.3228	4.3228	4.3228
C2	1.2940		2.0670	2.0670	1.2930	2.4475	2.4475	2.5856	2.5856	3.1561	3.1561	3.1561	3.1561
H3	1.0746	2.0670		1.8372	3.2761	4.2401	4.2401	4.0347	4.0347	5.0921	4.7662	4.7662	5.0921
H4	1.0746	2.0670	1.8372		3.2761	4.2401	4.2401	4.0347	4.0347	4.7662	5.0921	5.0921	4.7662
C5	2.5871	1.2930	3.2761	3.2761		1.5081	1.5081	2.1543	2.1543	2.1418	2.1418	2.1418	2.1418
C6	3.6135	2.4475	4.2401	4.2401	1.5081		2.5686	1.0801	3.4942	1.0852	1.0852	2.8318	2.8318
C7	3.6135	2.4475	4.2401	4.2401	1.5081	2.5686		3.4942	1.0801	2.8318	2.8318	1.0852	1.0852
H8	3.4754	2.5856	4.0347	4.0347	2.1543	1.0801	3.4942		4.2990	1.7581	1.7581	3.8133	3.8133
H9	3.4754	2.5856	4.0347	4.0347	2.1543	3.4942	1.0801	4.2990		3.8133	3.8133	1.7581	1.7581
H10	4.3228	3.1561	5.0921	4.7662	2.1418	1.0852	2.8318	1.7581	3.8133		1.7488	3.1863	2.6635
H11	4.3228	3.1561	4.7662	5.0921	2.1418	1.0852	2.8318	1.7581	3.8133	1.7488		2.6635	3.1863
H12	4.3228	3.1561	4.7662	5.0921	2.1418	2.8318	1.0852	3.8133	1.7581	3.1863	2.6635		1.7488
H13	4.3228	3.1561	5.0921	4.7662	2.1418	2.8318	1.0852	3.8133	1.7581	2.6635	3.1863	1.7488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.260
C2	C1	H4	121.260	C2	C5	C6	121.611
C2	C5	C7	121.611	H3	C1	H4	117.480
C5	C6	H8	111.619	C5	C6	H10	110.293
C5	C6	H11	110.293	C5	C7	H9	111.619
C5	C7	H12	110.293	C5	C7	H13	110.293
C6	C5	C7	116.779	H8	C6	H10	108.576
H8	C6	H11	108.576	H9	C7	H12	108.576
H9	C7	H13	108.576	H10	C6	H11	107.361
H12	C7	H13	107.361

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

using model chemistry: HF/Def2TZVPP

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	-0.140
2	C	0.116
3	H	0.077
4	H	0.077
5	C	-0.175
6	C	-0.173
7	C	-0.173
8	H	0.078
9	H	0.078
10	H	0.059
11	H	0.059
12	H	0.059
13	H	0.059

<r²>	141.293
(<r²>)^1/2	11.887

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

using model chemistry: HF/Def2TZVPP

States and conformations

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