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	hartrees
Energy at 0K	-194.582096
Energy at 298.15K	-194.591866
HF Energy	-194.062947
Nuclear repulsion energy	172.476684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3029	35.91
2	A	3107	3011	27.16
3	A	3093	2998	11.75
4	A	3085	2990	13.08
5	A	3019	2926	9.30
6	A	3015	2923	40.77
7	A	3009	2916	18.99
8	A	1732	1678	0.14
9	A	1580	1531	10.20
10	A	1575	1526	1.93
11	A	1567	1519	1.01
12	A	1486	1440	3.10
13	A	1474	1428	5.57
14	A	1461	1416	2.97
15	A	1424	1380	2.43
16	A	1237	1199	3.74
17	A	1146	1111	6.95
18	A	1088	1055	4.81
19	A	983	953	1.05
20	A	955	925	1.57
21	A	744	721	1.52
22	A	527	510	1.83
23	A	386	374	0.26
24	A	307	297	0.15
25	A	3061	2967	68.99
26	A	3061	2966	1.53
27	A	3057	2963	0.49
28	A	1575	1527	17.47
29	A	1570	1521	0.56
30	A	1557	1509	1.21
31	A	1151	1116	0.59
32	A	1111	1077	0.20
33	A	1062	1029	1.76
34	A	843	817	15.08
35	A	436	423	3.35
36	A	255	247	1.74
37	A	179	173	0.84
38	A	134	130	0.33
39	A	95	92	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.531	0.478	0.000
H2	-1.970	-0.527	0.000
H3	-1.895	1.017	0.890
H4	-1.895	1.017	-0.890
C5	0.293	-2.118	0.000
H6	0.677	-2.643	-0.889
H7	0.677	-2.643	0.889
H8	-0.800	-2.200	0.000
C9	0.760	-0.664	0.000
H10	1.848	-0.540	0.000
C11	0.000	0.449	0.000
C12	0.640	1.843	0.000
H13	1.737	1.771	0.000
H14	0.325	2.410	0.890
H15	0.325	2.410	-0.890

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	C12	H13	H14	H15
C1		1.0964	1.1019	1.1019	3.1736	3.9255	3.9255	2.7767	2.5598	3.5291	1.5315	2.5643	3.5150	2.8227	2.8227
H2	1.0964		1.7830	1.7830	2.7666	3.5034	3.5034	2.0416	2.7327	3.8173	2.1981	3.5247	4.3614	3.8313	3.8313
H3	1.1019	1.7830		1.7797	3.9255	4.8140	4.4731	3.5128	3.2656	4.1504	2.1692	2.8110	3.8153	2.6208	3.1683
H4	1.1019	1.7830	1.7797		3.9255	4.4731	4.8140	3.5128	3.2656	4.1504	2.1692	2.8110	3.8153	3.1683	2.6208
C5	3.1736	2.7666	3.9255	3.9255		1.1014	1.1014	1.0970	1.5274	2.2148	2.5844	3.9760	4.1490	4.6149	4.6149
H6	3.9255	3.5034	4.8140	4.4731	1.1014		1.7785	1.7803	2.1714	2.5655	3.2881	4.5730	4.6262	5.3686	5.0650
H7	3.9255	3.5034	4.4731	4.8140	1.1014	1.7785		1.7803	2.1714	2.5655	3.2881	4.5730	4.6262	5.0650	5.3686
H8	2.7767	2.0416	3.5128	3.5128	1.0970	1.7803	1.7803		2.1899	3.1255	2.7681	4.2920	4.7134	4.8284	4.8284
C9	2.5598	2.7327	3.2656	3.2656	1.5274	2.1714	2.1714	2.1899		1.0950	1.3476	2.5092	2.6240	3.2293	3.2293
H10	3.5291	3.8173	4.1504	4.1504	2.2148	2.5655	2.5655	3.1255	1.0950		2.0961	2.6715	2.3144	3.4375	3.4375
C11	1.5315	2.1981	2.1692	2.1692	2.5844	3.2881	3.2881	2.7681	1.3476	2.0961		1.5332	2.1831	2.1775	2.1775
C12	2.5643	3.5247	2.8110	2.8110	3.9760	4.5730	4.5730	4.2920	2.5092	2.6715	1.5332		1.0995	1.1018	1.1018
H13	3.5150	4.3614	3.8153	3.8153	4.1490	4.6262	4.6262	4.7134	2.6240	2.3144	2.1831	1.0995		1.7877	1.7877
H14	2.8227	3.8313	2.6208	3.1683	4.6149	5.3686	5.0650	4.8284	3.2293	3.4375	2.1775	1.1018	1.7877		1.7808
H15	2.8227	3.8313	3.1683	2.6208	4.6149	5.0650	5.3686	4.8284	3.2293	3.4375	2.1775	1.1018	1.7877	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C11	C9	125.395	C1	C11	C12	113.593
H2	C1	H3	108.405	H2	C1	H4	108.405
H2	C1	C11	112.483	H3	C1	H4	107.721
H3	C1	C11	109.848	H4	C1	C11	109.848
C5	C9	H10	114.239	C5	C9	C11	127.914
H6	C5	H7	107.672	H6	C5	H8	108.154
H6	C5	C9	110.325	H7	C5	H8	108.154
H7	C5	C9	110.325	H8	C5	C9	112.070
C9	C11	C12	121.012	H10	C9	C11	117.847
C11	C12	H13	110.962	C11	C12	H14	110.382
C11	C12	H15	110.382	H13	C12	H14	108.603
H13	C12	H15	108.603	H14	C12	H15	107.824

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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