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	hartrees
Energy at 0K	-196.539591
Energy at 298.15K	-196.549721
Nuclear repulsion energy	175.189430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3101	23.24
2	A	3154	3029	11.13
3	A	3126	3002	26.38
4	A	3123	2999	37.20
5	A	3118	2994	43.34
6	A	3080	2958	27.91
7	A	3075	2953	16.48
8	A	3051	2930	27.24
9	A	3033	2913	28.29
10	A	3019	2899	30.10
11	A	1736	1667	12.98
12	A	1540	1479	2.38
13	A	1533	1472	4.62
14	A	1527	1466	9.62
15	A	1517	1457	7.78
16	A	1506	1446	2.52
17	A	1474	1415	0.22
18	A	1441	1384	2.90
19	A	1435	1378	1.79
20	A	1372	1318	3.20
21	A	1326	1273	1.93
22	A	1287	1236	2.25
23	A	1132	1087	0.46
24	A	1109	1065	5.38
25	A	1066	1023	1.48
26	A	1028	987	0.38
27	A	1015	975	1.06
28	A	949	911	1.23
29	A	924	888	40.69
30	A	808	776	1.60
31	A	779	748	1.14
32	A	729	700	0.07
33	A	537	516	4.89
34	A	434	417	1.76
35	A	399	383	0.54
36	A	263	253	0.14
37	A	227	218	0.32
38	A	187	180	0.25
39	A	71	68	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.003	1.329	0.022
H2	0.380	1.894	-0.684
H3	2.045	1.434	-0.293
H4	0.891	1.821	0.999
C5	-1.918	0.086	-0.396
H6	-1.884	1.172	-0.534
H7	-2.913	-0.166	-0.011
H8	-1.807	-0.381	-1.381
C9	-0.824	-0.403	0.570
H10	-0.942	-1.482	0.728
H11	-0.980	0.075	1.549
C12	0.587	-0.120	0.097
C13	1.426	-1.109	-0.232
H14	1.130	-2.154	-0.171
H15	2.439	-0.911	-0.573

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0978	1.0943	1.0990	3.2022	2.9445	4.1920	3.5762	2.5769	3.4908	2.7989	1.5100	2.4876	3.4907	2.7275
H2	1.0978		1.7713	1.7601	2.9387	2.3816	3.9425	3.2321	2.8813	3.8913	3.1850	2.1705	3.2115	4.1482	3.4816
H3	1.0943	1.7713		1.7754	4.1880	3.9459	5.2180	4.3953	3.5149	4.2978	3.7935	2.1665	2.6176	3.7043	2.3944
H4	1.0990	1.7601	1.7754		3.5843	3.2362	4.4090	4.2179	2.8415	3.7875	2.6173	2.1622	3.2227	4.1505	3.5123
C5	3.2022	2.9387	4.1880	3.5843		1.0956	1.0959	1.0958	1.5395	2.1625	2.1592	2.5621	3.5550	3.7893	4.4740
H6	2.9445	2.3816	3.9459	3.2362	1.0956		1.7672	1.7710	2.1970	3.0869	2.5221	2.8599	4.0313	4.5032	4.7998
H7	4.1920	3.9425	5.2180	4.4090	1.0959	1.7672		1.7735	2.1816	2.4831	2.4961	3.5026	4.4458	4.5082	5.4334
H8	3.5762	3.2321	4.3953	4.2179	1.0958	1.7710	1.7735		2.1843	2.5313	3.0779	2.8256	3.5069	3.6369	4.3547
C9	2.5769	2.8813	3.5149	2.8415	1.5395	2.1970	2.1816	2.1843		1.0966	1.1007	1.5152	2.4904	2.7260	3.4949
H10	3.4908	3.8913	4.2978	3.7875	2.1625	3.0869	2.4831	2.5313	1.0966		1.7606	2.1429	2.5823	2.3567	3.6679
H11	2.7989	3.1850	3.7935	2.6173	2.1592	2.5221	2.4961	3.0779	1.1007	1.7606		2.1452	3.2187	3.5183	4.1433
C12	1.5100	2.1705	2.1665	2.1622	2.5621	2.8599	3.5026	2.8256	1.5152	2.1429	2.1452		1.3371	2.1214	2.1224
C13	2.4876	3.2115	2.6176	3.2227	3.5550	4.0313	4.4458	3.5069	2.4904	2.5823	3.2187	1.3371		1.0876	1.0875
H14	3.4907	4.1482	3.7043	4.1505	3.7893	4.5032	4.5082	3.6369	2.7260	2.3567	3.5183	2.1214	1.0876		1.8490
H15	2.7275	3.4816	2.3944	3.5123	4.4740	4.7998	5.4334	4.3547	3.4949	3.6679	4.1433	2.1224	1.0875	1.8490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.816	C1	C12	C13	121.667
H2	C1	H3	107.808	H2	C1	H4	106.485
H2	C1	C12	111.694	H3	C1	H4	108.084
H3	C1	C12	111.589	H4	C1	C12	110.955
C5	C9	H10	109.086	C5	C9	H11	108.599
C5	C9	C12	114.014	H6	C5	H7	107.488
H6	C5	H8	107.826	H6	C5	C9	111.872
H7	C5	H8	108.034	H7	C5	C9	110.621
H8	C5	C9	110.840	C9	C12	C13	121.517
H10	C9	H11	106.506	H10	C9	C12	109.213
H11	C9	C12	109.153	C12	C13	H14	121.728
C12	C13	H15	121.832	H14	C13	H15	116.440

All results from a given calculation for C₅H₁₀ (1-Butene, 2-methyl-)

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	C	-0.513	-0.163	-0.297
2	H	0.156	0.052	0.089
3	H	0.152	0.053	0.091
4	H	0.151	0.049	0.084
5	C	-0.443	-0.041	-0.108
6	H	0.146	0.013	0.030
7	H	0.145	0.007	0.025
8	H	0.151	0.005	0.036
9	C	-0.317	0.077	0.028
10	H	0.139	-0.004	0.015
11	H	0.137	-0.014	0.012
12	C	0.239	0.140	0.188
13	C	-0.400	-0.504	-0.570
14	H	0.129	0.160	0.181
15	H	0.129	0.170	0.194

	x	y	z	Total
	-0.332	0.354	0.101	0.496
CHELPG	-0.268	0.353	0.103	0.455
AIM
ESP	-0.306	0.366	0.096	0.486

	x	y	z
x	8.993	-0.837	-0.719
y	-0.837	8.631	0.368
z	-0.719	0.368	5.951

<r²>	144.166
(<r²>)^1/2	12.007

All results from a given calculation for C5H10 (1-Butene, 2-methyl-)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀ (1-Butene, 2-methyl-)