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	hartrees
Energy at 0K	-194.248240
Energy at 298.15K	-194.255219
Nuclear repulsion energy	158.255773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	3038	7.54
2	A₁	3038	3005	4.44
3	A₁	2949	2917	42.92
4	A₁	2050	2028	35.52
5	A₁	1459	1443	5.44
6	A₁	1394	1379	11.99
7	A₁	1336	1321	0.19
8	A₁	1275	1261	11.38
9	A₁	988	978	8.53
10	A₁	752	744	0.21
11	A₁	327	323	0.23
12	A₂	3006	2973	0.00
13	A₂	1389	1374	0.00
14	A₂	954	943	0.00
15	A₂	597	590	0.00
16	A₂	168	166	0.00
17	B₁	3110	3076	0.88
18	B₁	3004	2971	21.89
19	B₁	1407	1391	21.94
20	B₁	1044	1033	0.68
21	B₁	969	958	0.18
22	B₁	450	445	0.31
23	B₁	252	249	5.62
24	B₁	183	181	1.98
25	B₂	3071	3037	7.53
26	B₂	2947	2915	12.30
27	B₂	1398	1383	9.68
28	B₂	1323	1309	15.78
29	B₂	1219	1206	2.16
30	B₂	928	918	0.24
31	B₂	833	824	51.37
32	B₂	590	584	11.44
33	B₂	175	173	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.225
C2	0.000	0.000	0.927
H3	-0.933	0.000	2.798
H4	0.933	0.000	2.798
C5	0.000	0.000	-0.377
C6	0.000	1.264	-1.161
C7	0.000	-1.264	-1.161
H8	0.000	2.150	-0.515
H9	0.000	-2.150	-0.515
H10	0.884	1.310	-1.819
H11	-0.884	1.310	-1.819
H12	-0.884	-1.310	-1.819
H13	0.884	-1.310	-1.819

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.2988	1.0945	1.0945	2.6028	3.6151	3.6151	3.4828	3.4828	4.3423	4.3423	4.3423	4.3423
C2	1.2988		2.0913	2.0913	1.3040	2.4410	2.4410	2.5882	2.5882	3.1680	3.1680	3.1680	3.1680
H3	1.0945	2.0913		1.8650	3.3099	4.2601	4.2601	4.0581	4.0581	5.1320	4.8000	4.8000	5.1320
H4	1.0945	2.0913	1.8650		3.3099	4.2601	4.2601	4.0581	4.0581	4.8000	5.1320	5.1320	4.8000
C5	2.6028	1.3040	3.3099	3.3099		1.4876	1.4876	2.1542	2.1542	2.1391	2.1391	2.1391	2.1391
C6	3.6151	2.4410	4.2601	4.2601	1.4876		2.5285	1.0966	3.4748	1.1027	1.1027	2.8001	2.8001
C7	3.6151	2.4410	4.2601	4.2601	1.4876	2.5285		3.4748	1.0966	2.8001	2.8001	1.1027	1.1027
H8	3.4828	2.5882	4.0581	4.0581	2.1542	1.0966	3.4748		4.2996	1.7855	1.7855	3.8017	3.8017
H9	3.4828	2.5882	4.0581	4.0581	2.1542	3.4748	1.0966	4.2996		3.8017	3.8017	1.7855	1.7855
H10	4.3423	3.1680	5.1320	4.8000	2.1391	1.1027	2.8001	1.7855	3.8017		1.7679	3.1607	2.6200
H11	4.3423	3.1680	4.8000	5.1320	2.1391	1.1027	2.8001	1.7855	3.8017	1.7679		2.6200	3.1607
H12	4.3423	3.1680	4.8000	5.1320	2.1391	2.8001	1.1027	3.8017	1.7855	3.1607	2.6200		1.7679
H13	4.3423	3.1680	5.1320	4.8000	2.1391	2.8001	1.1027	3.8017	1.7855	2.6200	3.1607	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.571
C2	C1	H4	121.571	C2	C5	C6	121.806
C2	C5	C7	121.806	H3	C1	H4	116.858
C5	C6	H8	112.050	C5	C6	H10	110.461
C5	C6	H11	110.461	C5	C7	H9	112.050
C5	C7	H12	110.461	C5	C7	H13	110.461
C6	C5	C7	116.388	H8	C6	H10	108.557
H8	C6	H11	108.557	H9	C7	H12	108.557
H9	C7	H13	108.557	H10	C6	H11	106.573
H12	C7	H13	106.573

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

using model chemistry: LSDA/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	-0.396
2	C	0.019
3	H	0.126
4	H	0.126
5	C	0.045
6	C	-0.304
7	C	-0.304
8	H	0.117
9	H	0.117
10	H	0.114
11	H	0.114
12	H	0.114
13	H	0.114

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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