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	hartrees
Energy at 0K	-195.939214
Energy at 298.15K	-195.949358
HF Energy	-195.192740
Nuclear repulsion energy	175.804465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3106	16.35
2	A	3173	3015	15.88
3	A	3170	3013	21.27
4	A	3166	3008	21.63
5	A	3163	3005	31.64
6	A	3137	2981	21.06
7	A	3122	2966	12.85
8	A	3075	2922	24.87
9	A	3064	2911	20.27
10	A	3061	2908	26.72
11	A	1710	1625	7.69
12	A	1528	1451	1.25
13	A	1521	1445	7.21
14	A	1512	1437	11.21
15	A	1504	1429	11.76
16	A	1492	1418	2.12
17	A	1457	1384	1.02
18	A	1423	1352	3.79
19	A	1422	1351	5.18
20	A	1369	1301	0.85
21	A	1320	1254	0.83
22	A	1288	1224	1.30
23	A	1126	1070	1.05
24	A	1109	1053	4.47
25	A	1064	1011	0.33
26	A	1041	989	0.83
27	A	1004	954	0.70
28	A	958	910	1.15
29	A	877	834	40.63
30	A	808	767	1.40
31	A	790	750	0.80
32	A	726	690	0.18
33	A	528	502	6.37
34	A	426	405	1.63
35	A	395	376	0.82
36	A	271	258	0.10
37	A	225	213	0.61
38	A	177	168	0.26
39	A	68	65	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.932	1.351	0.039
H2	0.346	1.866	-0.730
H3	1.992	1.496	-0.188
H4	0.711	1.839	0.995
C5	-1.896	0.074	-0.391
H6	-1.897	1.167	-0.421
H7	-2.889	-0.252	-0.069
H8	-1.727	-0.293	-1.408
C9	-0.812	-0.461	0.554
H10	-0.903	-1.550	0.635
H11	-0.976	-0.047	1.558
C12	0.585	-0.114	0.101
C13	1.469	-1.066	-0.239
H14	1.206	-2.119	-0.191
H15	2.473	-0.814	-0.568

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0953	1.0930	1.0964	3.1331	2.8724	4.1457	3.4453	2.5683	3.4847	2.8120	1.5076	2.4916	3.4884	2.7254
H2	1.0953		1.7715	1.7639	2.8895	2.3695	3.9227	3.0686	2.8992	3.8846	3.2626	2.1605	3.1773	4.1114	3.4245
H3	1.0930	1.7715		1.7774	4.1446	3.9095	5.1859	4.3033	3.4995	4.2824	3.7737	2.1581	2.6155	3.6994	2.3898
H4	1.0964	1.7639	1.7774		3.4401	3.0426	4.2972	4.0332	2.7944	3.7714	2.5928	2.1521	3.2463	4.1617	3.5476
C5	3.1331	2.8895	4.1446	3.4401		1.0933	1.0940	1.0942	1.5346	2.1628	2.1594	2.5363	3.5562	3.8044	4.4617
H6	2.8724	2.3695	3.9095	3.0426	1.0933		1.7671	1.7712	2.1861	3.0799	2.4981	2.8415	4.0435	4.5255	4.8001
H7	4.1457	3.9227	5.1859	4.2972	1.0940	1.7671		1.7738	2.1781	2.4745	2.5197	3.4807	4.4366	4.5023	5.4143
H8	3.4453	3.0686	4.3033	4.0332	1.0942	1.7712	1.7738		2.1712	2.5360	3.0698	2.7666	3.4896	3.6627	4.3145
C9	2.5683	2.8992	3.4995	2.7944	1.5346	2.1861	2.1781	2.1712		1.0954	1.0985	1.5091	2.4897	2.7160	3.4893
H10	3.4847	3.8846	4.2824	3.7714	2.1628	3.0799	2.4745	2.5360	1.0954		1.7651	2.1355	2.5740	2.3358	3.6588
H11	2.8120	3.2626	3.7737	2.5928	2.1594	2.4981	2.5197	3.0698	1.0985	1.7651		2.1361	3.2007	3.4803	4.1232
C12	1.5076	2.1605	2.1581	2.1521	2.5363	2.8415	3.4807	2.7666	1.5091	2.1355	2.1361		1.3428	2.1189	2.1217
C13	2.4916	3.1773	2.6155	3.2463	3.5562	4.0435	4.4366	3.4896	2.4897	2.5740	3.2007	1.3428		1.0861	1.0861
H14	3.4884	4.1114	3.6994	4.1617	3.8044	4.5255	4.5023	3.6627	2.7160	2.3358	3.4803	2.1189	1.0861		1.8573
H15	2.7254	3.4245	2.3898	3.5476	4.4617	4.8001	5.4143	4.3145	3.4893	3.6588	4.1232	2.1217	1.0861	1.8573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.718	C1	C12	C13	121.778
H2	C1	H3	108.103	H2	C1	H4	107.182
H2	C1	C12	111.220	H3	C1	H4	108.549
H3	C1	C12	111.166	H4	C1	C12	110.483
C5	C9	H10	109.505	C5	C9	H11	109.059
C5	C9	C12	112.871	H6	C5	H7	107.779
H6	C5	H8	108.129	H6	C5	C9	111.475
H7	C5	H8	108.315	H7	C5	C9	110.793
H8	C5	C9	110.237	C9	C12	C13	121.502
H10	C9	H11	107.131	H10	C9	C12	109.125
H11	C9	C12	108.987	C12	C13	H14	121.104
C12	C13	H15	121.375	H14	C13	H15	117.521

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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