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	hartrees
Energy at 0K	-195.523957
Energy at 298.15K	-195.534136
HF Energy	-195.065353
Nuclear repulsion energy	174.024423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3106	26.63
2	A	3157	3021	14.29
3	A	3150	3014	37.07
4	A	3144	3008	33.30
5	A	3139	3003	31.61
6	A	3117	2982	28.99
7	A	3085	2952	19.46
8	A	3060	2928	25.72
9	A	3046	2914	22.12
10	A	3034	2903	32.30
11	A	1707	1633	4.49
12	A	1579	1511	1.22
13	A	1576	1508	8.66
14	A	1571	1503	7.05
15	A	1560	1492	8.76
16	A	1550	1483	3.62
17	A	1508	1443	0.48
18	A	1484	1420	4.82
19	A	1477	1414	4.25
20	A	1407	1346	1.50
21	A	1352	1294	1.06
22	A	1323	1266	1.69
23	A	1166	1116	0.28
24	A	1138	1089	5.79
25	A	1099	1051	1.84
26	A	1051	1005	0.84
27	A	1044	999	0.63
28	A	962	921	0.76
29	A	908	869	49.88
30	A	824	789	1.90
31	A	782	748	0.98
32	A	731	699	0.12
33	A	545	521	5.91
34	A	440	421	1.26
35	A	405	388	0.63
36	A	265	254	0.22
37	A	226	216	0.34
38	A	172	165	0.26
39	A	63	61	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.984	1.352	0.027
H2	0.383	1.895	-0.718
H3	2.042	1.459	-0.249
H4	0.828	1.848	0.998
C5	-1.927	0.080	-0.400
H6	-1.906	1.174	-0.499
H7	-2.925	-0.209	-0.041
H8	-1.779	-0.358	-1.398
C9	-0.828	-0.423	0.573
H10	-0.931	-1.512	0.704
H11	-0.988	0.034	1.566
C12	0.590	-0.117	0.102
C13	1.454	-1.105	-0.237
H14	1.172	-2.157	-0.179
H15	2.468	-0.892	-0.577

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.1004	1.0989	1.1014	3.2059	2.9429	4.2097	3.5477	2.5952	3.5117	2.8273	1.5229	2.5159	3.5207	2.7582
H2	1.1004		1.7789	1.7739	2.9553	2.4102	3.9785	3.1953	2.9170	3.9190	3.2495	2.1828	3.2219	4.1635	3.4841
H3	1.0989	1.7789		1.7831	4.2051	3.9667	5.2439	4.3841	3.5295	4.3100	3.8082	2.1712	2.6304	3.7199	2.4119
H4	1.1014	1.7739	1.7831		3.5605	3.1896	4.4045	4.1717	2.8431	3.8046	2.6290	2.1724	3.2614	4.1888	3.5609
C5	3.2059	2.9553	4.2051	3.5605		1.0986	1.0990	1.0992	1.5520	2.1783	2.1794	2.5750	3.5869	3.8289	4.5054
H6	2.9429	2.4102	3.9667	3.1896	1.0986		1.7776	1.7804	2.2047	3.0999	2.5306	2.8740	4.0687	4.5469	4.8386
H7	4.2097	3.9785	5.2439	4.4045	1.0990	1.7776		1.7823	2.1951	2.4951	2.5283	3.5194	4.4740	4.5387	5.4627
H8	3.5477	3.1953	4.3841	4.1717	1.0992	1.7804	1.7823		2.1892	2.5428	3.0919	2.8145	3.5155	3.6649	4.3586
C9	2.5952	2.9170	3.5295	2.8431	1.5520	2.2047	2.1951	2.1892		1.1018	1.1038	1.5258	2.5162	2.7524	3.5231
H10	3.5117	3.9190	4.3100	3.8046	2.1783	3.0999	2.4951	2.5428	1.1018		1.7709	2.1503	2.5962	2.3707	3.6854
H11	2.8273	3.2495	3.8082	2.6290	2.1794	2.5306	2.5283	3.0919	1.1038	1.7709		2.1571	3.2415	3.5368	4.1704
C12	1.5229	2.1828	2.1712	2.1724	2.5750	2.8740	3.5194	2.8145	1.5258	2.1503	2.1571		1.3557	2.1404	2.1425
C13	2.5159	3.2219	2.6304	3.2614	3.5869	4.0687	4.4740	3.5155	2.5162	2.5962	3.2415	1.3557		1.0908	1.0907
H14	3.5207	4.1635	3.7199	4.1888	3.8289	4.5469	4.5387	3.6649	2.7524	2.3707	3.5368	2.1404	1.0908		1.8542
H15	2.7582	3.4841	2.4119	3.5609	4.5054	4.8386	5.4627	4.3586	3.5231	3.6854	4.1704	2.1425	1.0907	1.8542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.692	C1	C12	C13	121.750
H2	C1	H3	107.971	H2	C1	H4	107.350
H2	C1	C12	111.610	H3	C1	H4	108.269
H3	C1	C12	110.775	H4	C1	C12	110.722
C5	C9	H10	109.156	C5	C9	H11	109.128
C5	C9	C12	113.564	H6	C5	H7	107.975
H6	C5	H8	108.218	H6	C5	C9	111.413
H7	C5	H8	108.351	H7	C5	C9	110.626
H8	C5	C9	110.157	C9	C12	C13	121.558
H10	C9	H11	106.823	H10	C9	C12	108.772
H11	C9	C12	109.179	C12	C13	H14	121.685
C12	C13	H15	121.897	H14	C13	H15	116.418

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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