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	hartrees
Energy at 0K	-195.200226
Energy at 298.15K	-195.207126
Nuclear repulsion energy	155.579862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3049	3043	17.40
2	A₁	3030	3024	15.80
3	A₁	2939	2934	72.71
4	A₁	1983	1979	29.68
5	A₁	1454	1451	1.21
6	A₁	1416	1414	5.06
7	A₁	1356	1353	1.90
8	A₁	1271	1268	19.12
9	A₁	993	992	4.95
10	A₁	711	710	0.03
11	A₁	337	337	0.11
12	A₂	2981	2976	0.00
13	A₂	1413	1410	0.00
14	A₂	962	960	0.00
15	A₂	588	587	0.00
16	A₂	157	157	0.00
17	B₁	3100	3094	6.81
18	B₁	2982	2977	49.73
19	B₁	1429	1426	13.31
20	B₁	1048	1046	0.22
21	B₁	981	979	1.40
22	B₁	434	433	0.49
23	B₁	229	228	4.47
24	B₁	175	175	2.41
25	B₂	3048	3043	19.74
26	B₂	2934	2929	21.30
27	B₂	1420	1417	5.84
28	B₂	1340	1337	3.13
29	B₂	1159	1157	6.92
30	B₂	936	934	0.00
31	B₂	840	839	44.85
32	B₂	576	575	12.15
33	B₂	177	176	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.264
C2	0.000	0.000	0.942
H3	-0.935	0.000	2.843
H4	0.935	0.000	2.843
C5	0.000	0.000	-0.381
C6	0.000	1.296	-1.184
C7	0.000	-1.296	-1.184
H8	0.000	2.182	-0.528
H9	0.000	-2.182	-0.528
H10	0.891	1.344	-1.842
H11	-0.891	1.344	-1.842
H12	-0.891	-1.344	-1.842
H13	0.891	-1.344	-1.842

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3220	1.0999	1.0999	2.6455	3.6843	3.6843	3.5440	3.5440	4.4120	4.4120	4.4120	4.4120
C2	1.3220		2.1182	2.1182	1.3235	2.4907	2.4907	2.6315	2.6315	3.2180	3.2180	3.2180	3.2180
H3	1.0999	2.1182		1.8708	3.3570	4.3329	4.3329	4.1232	4.1232	5.2052	4.8744	4.8744	5.2052
H4	1.0999	2.1182	1.8708		3.3570	4.3329	4.3329	4.1232	4.1232	4.8744	5.2052	5.2052	4.8744
C5	2.6455	1.3235	3.3570	3.3570		1.5251	1.5251	2.1874	2.1874	2.1763	2.1763	2.1763	2.1763
C6	3.6843	2.4907	4.3329	4.3329	1.5251		2.5928	1.1028	3.5402	1.1087	1.1087	2.8637	2.8637
C7	3.6843	2.4907	4.3329	4.3329	1.5251	2.5928		3.5402	1.1028	2.8637	2.8637	1.1087	1.1087
H8	3.5440	2.6315	4.1232	4.1232	2.1874	1.1028	3.5402		4.3649	1.7955	1.7955	3.8679	3.8679
H9	3.5440	2.6315	4.1232	4.1232	2.1874	3.5402	1.1028	4.3649		3.8679	3.8679	1.7955	1.7955
H10	4.4120	3.2180	5.2052	4.8744	2.1763	1.1087	2.8637	1.7955	3.8679		1.7821	3.2258	2.6888
H11	4.4120	3.2180	4.8744	5.2052	2.1763	1.1087	2.8637	1.7955	3.8679	1.7821		2.6888	3.2258
H12	4.4120	3.2180	4.8744	5.2052	2.1763	2.8637	1.1087	3.8679	1.7955	3.2258	2.6888		1.7821
H13	4.4120	3.2180	5.2052	4.8744	2.1763	2.8637	1.1087	3.8679	1.7955	2.6888	3.2258	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.734
C2	C1	H4	121.734	C2	C5	C6	121.782
C2	C5	C7	121.782	H3	C1	H4	116.532
C5	C6	H8	111.686	C5	C6	H10	110.449
C5	C6	H11	110.449	C5	C7	H9	111.686
C5	C7	H12	110.449	C5	C7	H13	110.449
C6	C5	C7	116.435	H8	C6	H10	108.569
H8	C6	H11	108.569	H9	C7	H12	108.569
H9	C7	H13	108.569	H10	C6	H11	106.975
H12	C7	H13	106.975

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

using model chemistry: BLYP/aug-cc-pVDZ

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	1.254
2	C	-0.070
3	H	-0.606
4	H	-0.606
5	C	0.212
6	C	0.840
7	C	0.840
8	H	-0.451
9	H	-0.451
10	H	-0.241
11	H	-0.241
12	H	-0.241
13	H	-0.241

<r²>	146.117
(<r²>)^1/2	12.088

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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