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	hartrees
Energy at 0K	-195.522869
Energy at 298.15K	-195.532932
HF Energy	-195.083243
Nuclear repulsion energy	172.776098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3128	30.03
2	A	3133	3024	12.99
3	A	3128	3019	51.39
4	A	3121	3012	11.25
5	A	3120	3011	73.62
6	A	3094	2986	35.14
7	A	3079	2972	17.58
8	A	3020	2915	27.41
9	A	3015	2911	44.78
10	A	3008	2904	31.28
11	A	1674	1615	10.84
12	A	1550	1496	0.59
13	A	1542	1489	14.25
14	A	1537	1484	9.20
15	A	1527	1474	16.98
16	A	1514	1462	1.22
17	A	1486	1434	0.70
18	A	1459	1409	11.44
19	A	1451	1401	6.01
20	A	1386	1338	0.62
21	A	1332	1286	2.57
22	A	1297	1252	1.63
23	A	1148	1108	0.71
24	A	1116	1077	6.75
25	A	1074	1037	1.94
26	A	1035	999	1.20
27	A	1025	990	1.20
28	A	947	914	1.20
29	A	874	844	71.34
30	A	815	787	3.21
31	A	767	741	0.99
32	A	716	691	0.14
33	A	528	509	8.04
34	A	426	412	0.96
35	A	394	380	1.19
36	A	265	256	0.29
37	A	221	213	0.76
38	A	163	158	0.27
39	A	67	65	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.942	1.382	0.041
H2	0.357	1.898	-0.743
H3	2.014	1.533	-0.175
H4	0.706	1.869	1.007
C5	-1.941	0.073	-0.393
H6	-1.954	1.177	-0.400
H7	-2.937	-0.278	-0.067
H8	-1.768	-0.279	-1.427
C9	-0.824	-0.479	0.559
H10	-0.911	-1.581	0.620
H11	-0.989	-0.075	1.578
C12	0.597	-0.114	0.097
C13	1.510	-1.078	-0.241
H14	1.258	-2.142	-0.199
H15	2.522	-0.821	-0.568

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.1059	1.1040	1.1069	3.1954	2.9361	4.2201	3.5006	2.6171	3.5419	2.8661	1.5360	2.5399	3.5463	2.7783
H2	1.1059		1.7886	1.7841	2.9557	2.4454	4.0057	3.1184	2.9569	3.9460	3.3311	2.1936	3.2306	4.1755	3.4798
H3	1.1040	1.7886		1.7938	4.2213	3.9899	5.2726	4.3764	3.5556	4.3459	3.8314	2.1900	2.6602	3.7527	2.4403
H4	1.1069	1.7841	1.7938		3.4920	3.0877	4.3631	4.0814	2.8387	3.8301	2.6424	2.1848	3.2995	4.2248	3.6073
C5	3.1954	2.9557	4.2213	3.4920		1.1043	1.1052	1.1052	1.5681	2.1958	2.1945	2.5912	3.6408	3.8963	4.5549
H6	2.9361	2.4454	3.9899	3.0877	1.1043		1.7875	1.7914	2.2225	3.1198	2.5321	2.9017	4.1362	4.6237	4.9046
H7	4.2201	4.0057	5.2726	4.3631	1.1052	1.7875		1.7929	2.2126	2.5041	2.5577	3.5410	4.5213	4.5925	5.5086
H8	3.5006	3.1184	4.3764	4.0814	1.1052	1.7914	1.7929		2.2079	2.5727	3.1113	2.8179	3.5763	3.7606	4.4087
C9	2.6171	2.9569	3.5556	2.8387	1.5681	2.2225	2.2126	2.2079		1.1067	1.1093	1.5380	2.5388	2.7705	3.5474
H10	3.5419	3.9460	4.3459	3.8301	2.1958	3.1198	2.5041	2.5727	1.1067		1.7869	2.1678	2.6186	2.3859	3.7120
H11	2.8661	3.3311	3.8314	2.6424	2.1945	2.5321	2.5577	3.1113	1.1093	1.7869		2.1710	3.2501	3.5333	4.1828
C12	1.5360	2.1936	2.1900	2.1848	2.5912	2.9017	3.5410	2.8179	1.5380	2.1678	2.1710		1.3699	2.1538	2.1561
C13	2.5399	3.2306	2.6602	3.2995	3.6408	4.1362	4.5213	3.5763	2.5388	2.6186	3.2501	1.3699		1.0948	1.0944
H14	3.5463	4.1755	3.7527	4.2248	3.8963	4.6237	4.5925	3.7606	2.7705	2.3859	3.5333	2.1538	1.0948		1.8657
H15	2.7783	3.4798	2.4403	3.6073	4.5549	4.9046	5.5086	4.4087	3.5474	3.7120	4.1828	2.1561	1.0944	1.8657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.716	C1	C12	C13	121.757
H2	C1	H3	108.066	H2	C1	H4	107.470
H2	C1	C12	111.219	H3	C1	H4	108.450
H3	C1	C12	111.045	H4	C1	C12	110.463
C5	C9	H10	109.133	C5	C9	H11	108.885
C5	C9	C12	113.066	H6	C5	H7	107.990
H6	C5	H8	108.336	H6	C5	C9	111.347
H7	C5	H8	108.408	H7	C5	C9	110.519
H8	C5	C9	110.149	C9	C12	C13	121.526
H10	C9	H11	107.487	H10	C9	C12	109.013
H11	C9	C12	109.105	C12	C13	H14	121.415
C12	C13	H15	121.671	H14	C13	H15	116.913

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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