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	hartrees
Energy at 0K	-196.539586
Energy at 298.15K	-196.549707
Nuclear repulsion energy	175.194661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3094	23.14
2	A	3154	3021	11.13
3	A	3126	2994	25.38
4	A	3121	2990	36.00
5	A	3117	2986	44.99
6	A	3080	2950	27.97
7	A	3075	2946	16.52
8	A	3050	2922	27.17
9	A	3033	2905	28.26
10	A	3018	2891	29.92
11	A	1736	1663	13.01
12	A	1540	1475	2.44
13	A	1532	1468	4.46
14	A	1527	1463	9.65
15	A	1516	1453	8.02
16	A	1506	1442	2.27
17	A	1474	1412	0.21
18	A	1441	1380	2.92
19	A	1435	1375	1.71
20	A	1372	1315	3.21
21	A	1326	1270	1.93
22	A	1287	1233	2.27
23	A	1132	1084	0.45
24	A	1109	1063	5.40
25	A	1065	1021	1.48
26	A	1028	985	0.37
27	A	1015	972	1.04
28	A	949	909	1.23
29	A	924	885	40.74
30	A	807	773	1.62
31	A	779	746	1.13
32	A	728	697	0.08
33	A	538	515	4.87
34	A	434	416	1.76
35	A	397	381	0.55
36	A	260	249	0.16
37	A	227	217	0.30
38	A	187	179	0.25
39	A	69	66	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.000	1.331	0.023
H2	0.380	1.893	-0.687
H3	2.044	1.438	-0.286
H4	0.880	1.823	0.999
C5	-1.918	0.086	-0.395
H6	-1.886	1.173	-0.528
H7	-2.913	-0.170	-0.013
H8	-1.805	-0.376	-1.382
C9	-0.823	-0.407	0.569
H10	-0.940	-1.486	0.723
H11	-0.980	0.068	1.549
C12	0.588	-0.120	0.097
C13	1.428	-1.106	-0.232
H14	1.135	-2.152	-0.173
H15	2.442	-0.907	-0.572

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0979	1.0943	1.0990	3.1999	2.9421	4.1907	3.5715	2.5769	3.4911	2.8003	1.5101	2.4878	3.4908	2.7279
H2	1.0979		1.7712	1.7601	2.9382	2.3831	3.9439	3.2257	2.8836	3.8923	3.1912	2.1705	3.2098	4.1466	3.4790
H3	1.0943	1.7712		1.7756	4.1879	3.9463	5.2182	4.3939	3.5149	4.2978	3.7929	2.1665	2.6180	3.7046	2.3951
H4	1.0990	1.7601	1.7756		3.5765	3.2256	4.4026	4.2090	2.8390	3.7871	2.6160	2.1621	3.2245	4.1519	3.5155
C5	3.1999	2.9382	4.1879	3.5765		1.0956	1.0959	1.0958	1.5394	2.1627	2.1593	2.5620	3.5564	3.7917	4.4753
H6	2.9421	2.3831	3.9463	3.2256	1.0956		1.7673	1.7710	2.1969	3.0869	2.5214	2.8603	4.0335	4.5061	4.8021
H7	4.1907	3.9439	5.2182	4.4026	1.0959	1.7673		1.7735	2.1816	2.4827	2.4969	3.5026	4.4465	4.5094	5.4342
H8	3.5715	3.2257	4.3939	4.2090	1.0958	1.7710	1.7735		2.1843	2.5322	3.0780	2.8247	3.5089	3.6412	4.3562
C9	2.5769	2.8836	3.5149	2.8390	1.5394	2.1969	2.1816	2.1843		1.0966	1.1007	1.5153	2.4904	2.7257	3.4949
H10	3.4911	3.8923	4.2978	3.7871	2.1627	3.0869	2.4827	2.5322	1.0966		1.7606	2.1429	2.5820	2.3559	3.6676
H11	2.8003	3.1912	3.7929	2.6160	2.1593	2.5214	2.4969	3.0780	1.1007	1.7606		2.1450	3.2173	3.5161	4.1421
C12	1.5101	2.1705	2.1665	2.1621	2.5620	2.8603	3.5026	2.8247	1.5153	2.1429	2.1450		1.3371	2.1213	2.1225
C13	2.4878	3.2098	2.6180	3.2245	3.5564	4.0335	4.4465	3.5089	2.4904	2.5820	3.2173	1.3371		1.0876	1.0875
H14	3.4908	4.1466	3.7046	4.1519	3.7917	4.5061	4.5094	3.6412	2.7257	2.3559	3.5161	2.1213	1.0876		1.8490
H15	2.7279	3.4790	2.3951	3.5155	4.4753	4.8021	5.4342	4.3562	3.4949	3.6676	4.1421	2.1225	1.0875	1.8490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.812	C1	C12	C13	121.677
H2	C1	H3	107.798	H2	C1	H4	106.485
H2	C1	C12	111.687	H3	C1	H4	108.105
H3	C1	C12	111.591	H4	C1	C12	110.950
C5	C9	H10	109.100	C5	C9	H11	108.604
C5	C9	C12	114.008	H6	C5	H7	107.495
H6	C5	H8	107.824	H6	C5	C9	111.862
H7	C5	H8	108.034	H7	C5	C9	110.628
H8	C5	C9	110.838	C9	C12	C13	121.511
H10	C9	H11	106.507	H10	C9	C12	109.214
H11	C9	C12	109.139	C12	C13	H14	121.721
C12	C13	H15	121.841	H14	C13	H15	116.439

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

using model chemistry: B3LYPultrafine/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
1	C	-0.513
2	H	0.156
3	H	0.152
4	H	0.151
5	C	-0.443
6	H	0.146
7	H	0.145
8	H	0.151
9	C	-0.317
10	H	0.139
11	H	0.137
12	C	0.239
13	C	-0.400
14	H	0.129
15	H	0.129

	x	y	z	Total
	-0.333	0.354	0.101	0.496
CHELPG
AIM
ESP

	x	y	z
x	8.996	-0.837	-0.722
y	-0.837	8.627	0.367
z	-0.722	0.367	5.946

<r²>	144.152
(<r²>)^1/2	12.006

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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