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	hartrees
Energy at 0K	-196.620997
Energy at 298.15K	-196.630846
HF Energy	-196.620997
Nuclear repulsion energy	174.638588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3022	52.16
2	A'	3116	3015	19.40
3	A'	3101	3000	2.58
4	A'	3096	2996	18.69
5	A'	3013	2915	10.13
6	A'	3011	2913	82.68
7	A'	3004	2906	25.80
8	A'	1734	1677	1.82
9	A'	1499	1450	12.18
10	A'	1497	1449	1.60
11	A'	1482	1434	1.72
12	A'	1424	1377	0.85
13	A'	1416	1370	1.69
14	A'	1411	1365	7.08
15	A'	1377	1332	3.03
16	A'	1235	1194	4.56
17	A'	1129	1092	11.17
18	A'	1069	1034	4.21
19	A'	969	937	1.85
20	A'	958	926	2.82
21	A'	771	746	1.36
22	A'	527	510	1.73
23	A'	384	371	0.42
24	A'	299	289	0.23
25	A"	3045	2946	15.84
26	A"	3044	2946	38.49
27	A"	3040	2942	13.76
28	A"	1492	1443	16.94
29	A"	1485	1436	2.39
30	A"	1473	1425	0.77
31	A"	1106	1070	0.05
32	A"	1067	1032	1.96
33	A"	1019	986	2.69
34	A"	835	808	12.36
35	A"	457	443	3.36
36	A"	264	256	1.95
37	A"	186	180	1.13
38	A"	145	140	0.08
39	A"	122	118	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	-1.503	0.485	0.000
H2	-1.958	-0.502	0.000
H3	-1.873	1.026	0.876
H4	-1.873	1.026	-0.876
C5	0.271	-2.089	0.000
H6	0.654	-2.620	-0.876
H7	0.654	-2.620	0.876
H8	-0.812	-2.187	0.000
C9	0.736	-0.664	0.000
H10	1.815	-0.541	0.000
C11	0.000	0.449	0.000
C12	0.654	1.804	0.000
H13	1.741	1.730	0.000
H14	0.352	2.386	0.876
H15	0.352	2.386	-0.876

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	C12	H13	H14	H15
C1		1.0872	1.0940	1.0940	3.1262	3.8811	3.8811	2.7606	2.5164	3.4730	1.5033	2.5283	3.4744	2.7968	2.7968
H2	1.0872		1.7634	1.7634	2.7366	3.4752	3.4752	2.0383	2.6988	3.7736	2.1770	3.4848	4.3203	3.8009	3.8009
H3	1.0940	1.7634		1.7519	3.8816	4.7696	4.4363	3.4957	3.2294	4.1018	2.1467	2.7855	3.7845	2.6078	3.1419
H4	1.0940	1.7634	1.7519		3.8816	4.4363	4.7696	3.4957	3.2294	4.1018	2.1467	2.7855	3.7845	3.1419	2.6078
C5	3.1262	2.7366	3.8816	3.8816		1.0936	1.0936	1.0881	1.4981	2.1860	2.5521	3.9117	4.0914	4.5602	4.5602
H6	3.8811	3.4752	4.7696	4.4363	1.0936		1.7517	1.7615	2.1449	2.5379	3.2582	4.5107	4.5689	5.3127	5.0154
H7	3.8811	3.4752	4.4363	4.7696	1.0936	1.7517		1.7615	2.1449	2.5379	3.2582	4.5107	4.5689	5.0154	5.3127
H8	2.7606	2.0383	3.4957	3.4957	1.0881	1.7615	1.7615		2.1716	3.1007	2.7589	4.2527	4.6759	4.8000	4.8000
C9	2.5164	2.6988	3.2294	3.2294	1.4981	2.1449	2.1449	2.1716		1.0866	1.3344	2.4700	2.5966	3.1966	3.1966
H10	3.4730	3.7736	4.1018	4.1018	2.1860	2.5379	2.5379	3.1007	1.0866		2.0675	2.6169	2.2719	3.3873	3.3873
C11	1.5033	2.1770	2.1467	2.1467	2.5521	3.2582	3.2582	2.7589	1.3344	2.0675		1.5049	2.1613	2.1549	2.1549
C12	2.5283	3.4848	2.7855	2.7855	3.9117	4.5107	4.5107	4.2527	2.4700	2.6169	1.5049		1.0894	1.0942	1.0942
H13	3.4744	4.3203	3.7845	3.7845	4.0914	4.5689	4.5689	4.6759	2.5966	2.2719	2.1613	1.0894		1.7683	1.7683
H14	2.7968	3.8009	2.6078	3.1419	4.5602	5.3127	5.0154	4.8000	3.1966	3.3873	2.1549	1.0942	1.7683		1.7529
H15	2.7968	3.8009	3.1419	2.6078	4.5602	5.0154	5.3127	4.8000	3.1966	3.3873	2.1549	1.0942	1.7683	1.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C11	C9	124.832	C1	C11	C12	114.382
H2	C1	H3	107.892	H2	C1	H4	107.892
H2	C1	C11	113.386	H3	C1	H4	106.396
H3	C1	C11	110.493	H4	C1	C11	110.493
C5	C9	H10	114.569	C5	C9	C11	128.497
H6	C5	H7	106.426	H6	C5	H8	107.683
H6	C5	C9	110.741	H7	C5	H8	107.683
H7	C5	C9	110.741	H8	C5	C9	113.265
C9	C11	C12	120.785	H10	C9	C11	116.934
C11	C12	H13	111.838	C11	C12	H14	111.024
C11	C12	H15	111.024	H13	C12	H14	108.150
H13	C12	H15	108.150	H14	C12	H15	106.442

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

using model chemistry: B3LYP/aug-cc-pVTZ

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 (2-Butene, 2-methyl-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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