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	hartrees
Energy at 0K	-33.034730
Energy at 298.15K	-33.042344
Nuclear repulsion energy	86.520652

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3118	25.47
2	A'	3206	3108	21.50
3	A'	3133	3037	6.30
4	A'	3124	3028	27.82
5	A'	3118	3023	6.04
6	A'	3102	3007	26.03
7	A'	3013	2920	28.43
8	A'	1676	1625	2.35
9	A'	1638	1587	28.59
10	A'	1511	1465	7.38
11	A'	1460	1415	0.75
12	A'	1427	1384	1.43
13	A'	1416	1373	3.56
14	A'	1320	1280	1.84
15	A'	1312	1272	0.09
16	A'	1081	1048	3.42
17	A'	1005	974	0.17
18	A'	956	927	0.76
19	A'	777	753	0.23
20	A'	525	509	0.09
21	A'	422	409	1.73
22	A'	272	264	0.98
23	A"	3064	2971	29.42
24	A"	1494	1448	8.42
25	A"	1067	1034	0.01
26	A"	1025	993	23.90
27	A"	930	901	44.12
28	A"	915	887	57.94
29	A"	784	760	0.43
30	A"	641	622	0.21
31	A"	406	394	8.84
32	A"	204	198	0.39
33	A"	167	162	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.549	1.765	0.000
C2	0.000	0.529	0.000
C3	-0.880	-0.662	0.000
C4	-0.471	-1.948	0.000
C5	1.507	0.329	0.000
H6	-1.630	1.908	0.000
H7	0.063	2.666	0.000
H8	-1.952	-0.452	0.000
H9	0.582	-2.226	0.000
H10	-1.191	-2.764	0.000
H11	2.031	1.291	0.000
H12	1.833	-0.238	0.884
H13	1.833	-0.238	-0.884

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.3528	2.4488	3.7135	2.5082	1.0899	1.0891	2.6232	4.1482	4.5745	2.6235	3.2349	3.2349
C2	1.3528		1.4798	2.5207	1.5206	2.1351	2.1382	2.1842	2.8154	3.5016	2.1697	2.1742	2.1742
C3	2.4488	1.4798		1.3495	2.5843	2.6768	3.4582	1.0927	2.1409	2.1257	3.5050	2.8840	2.8840
C4	3.7135	2.5207	1.3495		3.0163	4.0261	4.6443	2.1049	1.0890	1.0885	4.0929	3.0023	3.0023
C5	2.5082	1.5206	2.5843	3.0163		3.5120	2.7472	3.5463	2.7177	4.1049	1.0954	1.0989	1.0989
H6	1.0899	2.1351	2.6768	4.0261	3.5120		1.8543	2.3817	4.6884	4.6929	3.7124	4.1680	4.1680
H7	1.0891	2.1382	3.4582	4.6443	2.7472	1.8543		3.7119	4.9194	5.5730	2.4009	3.5132	3.5132
H8	2.6232	2.1842	1.0927	2.1049	3.5463	2.3817	3.7119		3.0932	2.4346	4.3477	3.8924	3.8924
H9	4.1482	2.8154	2.1409	1.0890	2.7177	4.6884	4.9194	3.0932		1.8525	3.8042	2.5102	2.5102
H10	4.5745	3.5016	2.1257	1.0885	4.1049	4.6929	5.5730	2.4346	1.8525		5.1796	4.0384	4.0384
H11	2.6235	2.1697	3.5050	4.0929	1.0954	3.7124	2.4009	4.3477	3.8042	5.1796		1.7767	1.7767
H12	3.2349	2.1742	2.8840	3.0023	1.0989	4.1680	3.5132	3.8924	2.5102	4.0384	1.7767		1.7672
H13	3.2349	2.1742	2.8840	3.0023	1.0989	4.1680	3.5132	3.8924	2.5102	4.0384	1.7767	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.586	C1	C2	C5	121.485
C2	C1	H6	121.493	C2	C1	H7	121.865
C2	C3	C4	125.916	C2	C3	H8	115.397
C2	C5	H11	111.028	C2	C5	H12	111.174
C2	C5	H13	111.174	C3	C2	C5	118.929
C3	C4	H9	122.430	C3	C4	H10	120.988
C4	C3	H8	118.688	H6	C1	H7	116.642
H9	C4	H10	116.581	H11	C5	H12	108.130
H11	C5	H13	108.130	H12	C5	H13	107.041

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

using model chemistry: B3LYP/CEP-121G*

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	-0.717
2	C	0.653
3	C	-0.082
4	C	-0.526
5	C	-0.723
6	H	0.177
7	H	0.170
8	H	0.180
9	H	0.175
10	H	0.158
11	H	0.177
12	H	0.178
13	H	0.178

	x	y	z	Total
	0.253	-0.010	0.000	0.253
CHELPG
AIM
ESP

	x	y	z
x	8.596	-0.833	0.000
y	-0.833	13.970	0.000
z	0.000	0.000	5.108

<r²>	111.000
(<r²>)^1/2	10.536

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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