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	hartrees
Energy at 0K	-195.476257
Energy at 298.15K	-195.486157
Nuclear repulsion energy	173.743789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3039	46.17
2	A	3139	3029	19.48
3	A	3124	3015	3.95
4	A	3117	3007	15.49
5	A	3036	2930	8.55
6	A	3034	2927	59.75
7	A	3027	2921	18.62
8	A	1751	1690	0.58
9	A	1566	1511	13.22
10	A	1560	1505	2.37
11	A	1549	1495	1.99
12	A	1472	1421	3.60
13	A	1462	1411	5.03
14	A	1450	1399	5.50
15	A	1420	1370	3.82
16	A	1241	1197	5.70
17	A	1147	1106	11.79
18	A	1090	1052	7.12
19	A	985	950	0.85
20	A	966	932	3.47
21	A	763	736	1.96
22	A	533	515	2.33
23	A	384	370	0.51
24	A	307	296	0.20
25	A	3074	2966	50.28
26	A	3070	2962	15.84
27	A	3068	2961	5.61
28	A	1562	1507	22.34
29	A	1557	1503	1.81
30	A	1543	1488	1.21
31	A	1142	1102	2.76
32	A	1101	1063	0.00
33	A	1055	1018	2.25
34	A	848	818	16.72
35	A	444	429	3.73
36	A	262	252	2.04
37	A	189	183	1.40
38	A	162	156	0.08
39	A	121	117	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	-1.517	0.471	0.000
H2	-1.955	-0.530	0.000
H3	-1.886	1.008	0.884
H4	-1.886	1.008	-0.884
C5	0.290	-2.097	0.000
H6	0.673	-2.626	-0.883
H7	0.673	-2.626	0.883
H8	-0.799	-2.185	0.000
C9	0.754	-0.660	0.000
H10	1.836	-0.534	0.000
C11	0.000	0.447	0.000
C12	0.635	1.827	0.000
H13	1.728	1.764	0.000
H14	0.320	2.397	0.885
H15	0.320	2.397	-0.885

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	C12	H13	H14	H15
C1		1.0918	1.0986	1.0986	3.1400	3.8943	3.8943	2.7510	2.5361	3.5003	1.5169	2.5439	3.4929	2.8049	2.8049
H2	1.0918		1.7752	1.7752	2.7379	3.4758	3.4758	2.0189	2.7113	3.7908	2.1849	3.5016	4.3383	3.8107	3.8107
H3	1.0986	1.7752		1.7683	3.8937	4.7834	4.4448	3.4872	3.2449	4.1247	2.1569	2.7942	3.7962	2.6065	3.1499
H4	1.0986	1.7752	1.7683		3.8937	4.4448	4.7834	3.4872	3.2449	4.1247	2.1569	2.7942	3.7962	3.1499	2.6065
C5	3.1400	2.7379	3.8937	3.8937		1.0985	1.0985	1.0926	1.5108	2.1989	2.5610	3.9397	4.1203	4.5810	4.5810
H6	3.8943	3.4758	4.7834	4.4448	1.0985		1.7668	1.7729	2.1571	2.5511	3.2675	4.5399	4.6002	5.3369	5.0355
H7	3.8943	3.4758	4.4448	4.7834	1.0985	1.7668		1.7729	2.1571	2.5511	3.2675	4.5399	4.6002	5.0355	5.3369
H8	2.7510	2.0189	3.4872	3.4872	1.0926	1.7729	1.7729		2.1767	3.1098	2.7508	4.2609	4.6883	4.7992	4.7992
C9	2.5361	2.7113	3.2449	3.2449	1.5108	2.1571	2.1571	2.1767		1.0899	1.3389	2.4895	2.6119	3.2116	3.2116
H10	3.5003	3.7908	4.1247	4.1247	2.1989	2.5511	2.5511	3.1098	1.0899		2.0819	2.6490	2.3004	3.4167	3.4167
C11	1.5169	2.1849	2.1569	2.1569	2.5610	3.2675	3.2675	2.7508	1.3389	2.0819		1.5193	2.1726	2.1652	2.1652
C12	2.5439	3.5016	2.7942	2.7942	3.9397	4.5399	4.5399	4.2609	2.4895	2.6490	1.5193		1.0945	1.0986	1.0986
H13	3.4929	4.3383	3.7962	3.7962	4.1203	4.6002	4.6002	4.6883	2.6119	2.3004	2.1726	1.0945		1.7794	1.7794
H14	2.8049	3.8107	2.6065	3.1499	4.5810	5.3369	5.0355	4.7992	3.2116	3.4167	2.1652	1.0986	1.7794		1.7691
H15	2.8049	3.8107	3.1499	2.6065	4.5810	5.0355	5.3369	4.7992	3.2116	3.4167	2.1652	1.0986	1.7794	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C11	C9	125.149	C1	C11	C12	113.830
H2	C1	H3	108.282	H2	C1	H4	108.282
H2	C1	C11	112.746	H3	C1	H4	107.186
H3	C1	C11	110.083	H4	C1	C11	110.083
C5	C9	H10	114.485	C5	C9	C11	127.872
H6	C5	H7	107.066	H6	C5	H8	108.022
H6	C5	C9	110.529	H7	C5	H8	108.022
H7	C5	C9	110.529	H8	C5	C9	112.474
C9	C11	C12	121.021	H10	C9	C11	117.644
C11	C12	H13	111.409	C11	C12	H14	110.569
C11	C12	H15	110.569	H13	C12	H14	108.459
H13	C12	H15	108.459	H14	C12	H15	107.244

All results from a given calculation for C₅H₁₀ (2-Butene, 2-methyl-)

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.600	-0.339
2	H	0.198	0.110
3	H	0.197	0.107
4	H	0.197	0.107
5	C	-0.609	-0.248
6	H	0.199	0.091
7	H	0.199	0.091
8	H	0.197	0.093
9	C	-0.168	-0.243
10	H	0.169	0.144
11	C	0.024	0.175
12	C	-0.582	-0.576
13	H	0.192	0.148
14	H	0.194	0.169
15	H	0.194	0.169

	x	y	z	Total
	-0.185	0.064	0.000	0.196
CHELPG
AIM
ESP	-0.234	0.071	0.000	0.245

	x	y	z
x	10.002	-0.875	0.001
y	-0.875	7.508	-0.000
z	0.001	-0.000	5.243

<r²>	151.635
(<r²>)^1/2	12.314

All results from a given calculation for C5H10 (2-Butene, 2-methyl-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₁₀ (2-Butene, 2-methyl-)