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	hartrees
Energy at 0K	-33.011366
Energy at 298.15K	-33.018946
Nuclear repulsion energy	85.935947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3121	27.63
2	A'	3220	3109	19.29
3	A'	3157	3049	7.14
4	A'	3146	3038	19.28
5	A'	3142	3034	3.76
6	A'	3127	3020	26.60
7	A'	3039	2935	26.52
8	A'	1705	1647	2.32
9	A'	1661	1605	28.17
10	A'	1501	1450	6.83
11	A'	1454	1404	1.39
12	A'	1430	1381	2.40
13	A'	1411	1362	4.61
14	A'	1329	1283	2.38
15	A'	1315	1270	0.13
16	A'	1067	1031	5.51
17	A'	993	959	0.64
18	A'	955	922	0.49
19	A'	788	761	0.20
20	A'	518	501	0.18
21	A'	410	396	1.67
22	A'	269	260	1.15
23	A"	3096	2990	33.42
24	A"	1483	1433	9.10
25	A"	1059	1023	33.29
26	A"	1057	1021	4.24
27	A"	940	907	69.10
28	A"	927	895	81.01
29	A"	786	759	1.18
30	A"	645	623	0.39
31	A"	399	386	10.61
32	A"	203	196	0.47
33	A"	174	168	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.564	1.778	0.000
C2	0.000	0.529	0.000
C3	-0.885	-0.664	0.000
C4	-0.460	-1.964	0.000
C5	1.515	0.333	0.000
H6	-1.651	1.912	0.000
H7	0.045	2.688	0.000
H8	-1.962	-0.458	0.000
H9	0.601	-2.234	0.000
H10	-1.179	-2.790	0.000
H11	2.037	1.303	0.000
H12	1.840	-0.236	0.889
H13	1.840	-0.236	-0.889

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3701	2.4633	3.7429	2.5312	1.0958	1.0950	2.6367	4.1773	4.6095	2.6436	3.2597	3.2597
C2	1.3701		1.4856	2.5347	1.5276	2.1537	2.1594	2.1958	2.8274	3.5226	2.1792	2.1825	2.1825
C3	2.4633	1.4856		1.3669	2.5988	2.6879	3.4790	1.0967	2.1608	2.1462	3.5225	2.8983	2.8983
C4	3.7429	2.5347	1.3669		3.0291	4.0544	4.6789	2.1269	1.0943	1.0957	4.1117	3.0110	3.0110
C5	2.5312	1.5276	2.5988	3.0291		3.5378	2.7757	3.5655	2.7252	4.1248	1.1014	1.1051	1.1051
H6	1.0958	2.1537	2.6879	4.0544	3.5378		1.8655	2.3897	4.7178	4.7259	3.7381	4.1946	4.1946
H7	1.0950	2.1594	3.4790	4.6789	2.7757	1.8655		3.7313	4.9531	5.6135	2.4260	3.5445	3.5445
H8	2.6367	2.1958	1.0967	2.1269	3.5655	2.3897	3.7313		3.1178	2.4607	4.3693	3.9109	3.9109
H9	4.1773	2.8274	2.1608	1.0943	2.7252	4.7178	4.9531	3.1178		1.8645	3.8176	2.5138	2.5138
H10	4.6095	3.5226	2.1462	1.0957	4.1248	4.7259	5.6135	2.4607	1.8645		5.2057	4.0535	4.0535
H11	2.6436	2.1792	3.5225	4.1117	1.1014	3.7381	2.4260	4.3693	3.8176	5.2057		1.7886	1.7886
H12	3.2597	2.1825	2.8983	3.0110	1.1051	4.1946	3.5445	3.9109	2.5138	4.0535	1.7886		1.7790
H13	3.2597	2.1825	2.8983	3.0110	1.1051	4.1946	3.5445	3.9109	2.5138	4.0535	1.7886	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.165	C1	C2	C5	121.649
C2	C1	H6	121.308	C2	C1	H7	121.934
C2	C3	C4	125.345	C2	C3	H8	115.677
C2	C5	H11	110.936	C2	C5	H12	110.976
C2	C5	H13	110.976	C3	C2	C5	119.186
C3	C4	H9	122.407	C3	C4	H10	120.880
C4	C3	H8	118.978	H6	C1	H7	116.758
H9	C4	H10	116.713	H11	C5	H12	108.307
H11	C5	H13	108.307	H12	C5	H13	107.202

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

using model chemistry: B3LYP/CEP-31G*

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	-0.963
2	C	0.437
3	C	-0.096
4	C	-0.732
5	C	-0.364
6	H	0.228
7	H	0.250
8	H	0.328
9	H	0.237
10	H	0.203
11	H	0.183
12	H	0.144
13	H	0.144

	x	y	z	Total
	0.277	-0.020	0.000	0.278
CHELPG
AIM
ESP

	x	y	z
x	7.711	-0.952	0.000
y	-0.952	13.531	0.000
z	0.000	0.000	4.390

<r²>	111.761
(<r²>)^1/2	10.572

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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