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	hartrees
Energy at 0K	-195.899098
Energy at 298.15K	-195.909299
HF Energy	-195.159260
Nuclear repulsion energy	176.315662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3333	3114	16.85
2	A	3235	3023	33.98
3	A	3234	3022	3.90
4	A	3228	3016	5.29
5	A	3227	3016	42.05
6	A	3200	2990	21.31
7	A	3176	2968	15.56
8	A	3133	2927	22.56
9	A	3118	2914	18.53
10	A	3112	2908	26.53
11	A	1750	1635	5.28
12	A	1570	1467	1.27
13	A	1564	1462	5.07
14	A	1557	1455	7.79
15	A	1546	1445	8.68
16	A	1534	1434	1.75
17	A	1499	1401	0.56
18	A	1463	1367	2.49
19	A	1460	1364	3.09
20	A	1401	1309	1.51
21	A	1349	1260	1.42
22	A	1316	1229	1.54
23	A	1150	1074	0.59
24	A	1130	1056	4.98
25	A	1087	1016	0.28
26	A	1061	991	0.89
27	A	1028	961	0.70
28	A	976	912	0.92
29	A	912	852	38.58
30	A	820	766	1.33
31	A	800	748	1.03
32	A	741	692	0.12
33	A	537	502	4.71
34	A	435	406	1.63
35	A	402	376	0.50
36	A	273	255	0.07
37	A	230	215	0.37
38	A	182	170	0.29
39	A	64	60	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.960	1.337	0.030
H2	0.361	1.870	-0.708
H3	2.008	1.458	-0.236
H4	0.793	1.826	0.991
C5	-1.894	0.078	-0.395
H6	-1.875	1.163	-0.478
H7	-2.885	-0.210	-0.051
H8	-1.744	-0.339	-1.389
C9	-0.817	-0.430	0.563
H10	-0.920	-1.509	0.684
H11	-0.978	0.015	1.549
C12	0.581	-0.115	0.102
C13	1.441	-1.085	-0.235
H14	1.163	-2.128	-0.180
H15	2.443	-0.861	-0.571

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0897	1.0876	1.0908	3.1482	2.8858	4.1458	3.4840	2.5619	3.4728	2.7947	1.5024	2.4835	3.4771	2.7190
H2	1.0897		1.7613	1.7530	2.8970	2.3566	3.9111	3.1267	2.8795	3.8720	3.2135	2.1548	3.1813	4.1111	3.4368
H3	1.0876	1.7613		1.7659	4.1412	3.9013	5.1727	4.3167	3.4900	4.2684	3.7661	2.1504	2.6054	3.6845	2.3833
H4	1.0908	1.7530	1.7659		3.4916	3.1167	4.3308	4.0971	2.8039	3.7613	2.5934	2.1453	3.2245	4.1401	3.5194
C5	3.1482	2.8970	4.1412	3.4916		1.0877	1.0884	1.0884	1.5286	2.1520	2.1497	2.5315	3.5355	3.7755	4.4412
H6	2.8858	2.3566	3.9013	3.1167	1.0877		1.7570	1.7611	2.1774	3.0659	2.4963	2.8285	4.0134	4.4881	4.7700
H7	4.1458	3.9111	5.1727	4.3308	1.0884	1.7570		1.7633	2.1691	2.4679	2.4996	3.4709	4.4178	4.4811	5.3935
H8	3.4840	3.1267	4.3167	4.0971	1.0884	1.7611	1.7633		2.1632	2.5189	3.0567	2.7712	3.4690	3.6210	4.2986
C9	2.5619	2.8795	3.4900	2.8039	1.5286	2.1774	2.1691	2.1632		1.0905	1.0934	1.5050	2.4825	2.7114	3.4785
H10	3.4728	3.8720	4.2684	3.7613	2.1520	3.0659	2.4679	2.5189	1.0905		1.7531	2.1292	2.5685	2.3378	3.6477
H11	2.7947	3.2135	3.7661	2.5934	2.1497	2.4963	2.4996	3.0567	1.0934	1.7531		2.1308	3.2004	3.4872	4.1191
C12	1.5024	2.1548	2.1504	2.1453	2.5315	2.8285	3.4709	2.7712	1.5050	2.1292	2.1308		1.3395	2.1140	2.1162
C13	2.4835	3.1813	2.6054	3.2245	3.5355	4.0134	4.4178	3.4690	2.4825	2.5685	3.2004	1.3395		1.0807	1.0807
H14	3.4771	4.1111	3.6845	4.1401	3.7755	4.4881	4.4811	3.6210	2.7114	2.3378	3.4872	2.1140	1.0807		1.8434
H15	2.7190	3.4368	2.3833	3.5194	4.4412	4.7700	5.3935	4.2986	3.4785	3.6477	4.1191	2.1162	1.0807	1.8434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.828	C1	C12	C13	121.722
H2	C1	H3	107.983	H2	C1	H4	107.016
H2	C1	C12	111.468	H3	C1	H4	108.321
H3	C1	C12	111.247	H4	C1	C12	110.640
C5	C9	H10	109.369	C5	C9	H11	109.018
C5	C9	C12	113.124	H6	C5	H7	107.688
H6	C5	H8	108.053	H6	C5	C9	111.548
H7	C5	H8	108.208	H7	C5	C9	110.842
H8	C5	C9	110.375	C9	C12	C13	121.449
H10	C9	H11	106.784	H10	C9	C12	109.196
H11	C9	C12	109.152	C12	C13	H14	121.368
C12	C13	H15	121.582	H14	C13	H15	117.050

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H10 (1-Butene, 2-methyl-)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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