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	hartrees
Energy at 0K	-195.261893
Energy at 298.15K	-195.268997
Nuclear repulsion energy	157.161882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3035	15.90
2	A₁	3143	3012	9.38
3	A₁	3043	2916	60.53
4	A₁	2085	1998	35.20
5	A₁	1505	1442	2.63
6	A₁	1456	1396	7.91
7	A₁	1397	1338	0.56
8	A₁	1318	1263	19.87
9	A₁	1027	984	6.47
10	A₁	753	722	0.08
11	A₁	343	329	0.18
12	A₂	3104	2975	0.00
13	A₂	1452	1392	0.00
14	A₂	988	947	0.00
15	A₂	611	586	0.00
16	A₂	166	159	0.00
17	B₁	3227	3092	3.45
18	B₁	3105	2975	39.30
19	B₁	1471	1409	16.07
20	B₁	1083	1038	0.03
21	B₁	1010	967	1.51
22	B₁	459	440	0.43
23	B₁	251	241	5.64
24	B₁	184	177	2.14
25	B₂	3166	3034	14.58
26	B₂	3039	2913	18.80
27	B₂	1460	1400	6.81
28	B₂	1383	1325	7.31
29	B₂	1238	1186	4.59
30	B₂	967	927	0.17
31	B₂	880	844	49.22
32	B₂	602	577	13.50
33	B₂	183	176	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	2.242
C2	0.000	0.000	0.931
H3	-0.931	0.000	2.811
H4	0.931	0.000	2.811
C5	0.000	0.000	-0.381
C6	0.000	1.282	-1.171
C7	0.000	-1.282	-1.171
H8	0.000	2.160	-0.517
H9	0.000	-2.160	-0.517
H10	0.884	1.331	-1.823
H11	-0.884	1.331	-1.823
H12	-0.884	-1.331	-1.823
H13	0.884	-1.331	-1.823

	C1	C2	H3	H4	C5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.3103	1.0912	1.0912	2.6227	3.6453	3.6453	3.5037	3.5037	4.3673	4.3673	4.3673	4.3673
C2	1.3103		2.0974	2.0974	1.3125	2.4623	2.4623	2.6007	2.6007	3.1842	3.1842	3.1842	3.1842
H3	1.0912	2.0974		1.8619	3.3249	4.2853	4.2853	4.0752	4.0752	5.1515	4.8213	4.8213	5.1515
H4	1.0912	2.0974	1.8619		3.3249	4.2853	4.2853	4.0752	4.0752	4.8213	5.1515	5.1515	4.8213
C5	2.6227	1.3125	3.3249	3.3249		1.5060	1.5060	2.1644	2.1644	2.1521	2.1521	2.1521	2.1521
C6	3.6453	2.4623	4.2853	4.2853	1.5060		2.5649	1.0943	3.5041	1.0999	1.0999	2.8348	2.8348
C7	3.6453	2.4623	4.2853	4.2853	1.5060	2.5649		3.5041	1.0943	2.8348	2.8348	1.0999	1.0999
H8	3.5037	2.6007	4.0752	4.0752	2.1644	1.0943	3.5041		4.3202	1.7819	1.7819	3.8305	3.8305
H9	3.5037	2.6007	4.0752	4.0752	2.1644	3.5041	1.0943	4.3202		3.8305	3.8305	1.7819	1.7819
H10	4.3673	3.1842	5.1515	4.8213	2.1521	1.0999	2.8348	1.7819	3.8305		1.7686	3.1954	2.6613
H11	4.3673	3.1842	4.8213	5.1515	2.1521	1.0999	2.8348	1.7819	3.8305	1.7686		2.6613	3.1954
H12	4.3673	3.1842	4.8213	5.1515	2.1521	2.8348	1.0999	3.8305	1.7819	3.1954	2.6613		1.7686
H13	4.3673	3.1842	5.1515	4.8213	2.1521	2.8348	1.0999	3.8305	1.7819	2.6613	3.1954	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	180.000	C2	C1	H3	121.445
C2	C1	H4	121.445	C2	C5	C6	121.617
C2	C5	C7	121.617	H3	C1	H4	117.111
C5	C6	H8	111.706	C5	C6	H10	110.379
C5	C6	H11	110.379	C5	C7	H9	111.706
C5	C7	H12	110.379	C5	C7	H13	110.379
C6	C5	C7	116.765	H8	C6	H10	108.608
H8	C6	H11	108.608	H9	C7	H12	108.608
H9	C7	H13	108.608	H10	C6	H11	107.021
H12	C7	H13	107.021

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

using model chemistry: mPW1PW91/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	0.657
2	C	0.051
3	H	-0.353
4	H	-0.353
5	C	0.025
6	C	0.247
7	C	0.247
8	H	-0.211
9	H	-0.211
10	H	-0.024
11	H	-0.024
12	H	-0.024
13	H	-0.024

<r²>	142.923
(<r²>)^1/2	11.955

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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