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	hartrees
Energy at 0K	-196.323283
Energy at 298.15K	-196.332996
Nuclear repulsion energy	174.049873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3037	46.78
2	A	3053	3032	25.98
3	A	3041	3020	15.33
4	A	3036	3016	2.75
5	A	2950	2930	12.47
6	A	2948	2927	72.03
7	A	2941	2921	26.80
8	A	1690	1678	1.38
9	A	1446	1436	11.60
10	A	1443	1433	1.67
11	A	1427	1417	1.71
12	A	1366	1356	1.56
13	A	1362	1353	3.91
14	A	1355	1346	8.03
15	A	1322	1313	1.72
16	A	1203	1194	5.09
17	A	1101	1094	11.60
18	A	1035	1028	7.37
19	A	940	933	3.70
20	A	927	921	0.83
21	A	760	755	1.81
22	A	512	509	2.17
23	A	369	367	0.50
24	A	290	288	0.26
25	A	2989	2969	15.04
26	A	2988	2968	29.34
27	A	2985	2964	19.49
28	A	1436	1426	17.71
29	A	1429	1419	2.37
30	A	1417	1407	0.71
31	A	1060	1053	0.09
32	A	1019	1012	0.80
33	A	978	972	2.46
34	A	798	792	11.55
35	A	440	437	2.84
36	A	257	255	1.79
37	A	185	183	1.18
38	A	150	149	0.08
39	A	125	124	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	-1.504	0.490	0.000
H2	-1.964	-0.505	0.000
H3	-1.878	1.036	0.882
H4	-1.878	1.036	-0.882
C5	0.267	-2.093	0.000
H6	0.648	-2.635	-0.881
H7	0.648	-2.635	0.881
H8	-0.826	-2.186	0.000
C9	0.738	-0.671	0.000
H10	1.827	-0.547	0.000
C11	0.000	0.453	0.000
C12	0.659	1.807	0.000
H13	1.754	1.728	0.000
H14	0.356	2.396	0.882
H15	0.356	2.396	-0.882

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	C12	H13	H14	H15
C1		1.0960	1.1026	1.1026	3.1318	3.8948	3.8948	2.7602	2.5249	3.4887	1.5044	2.5323	3.4851	2.8057	2.8057
H2	1.0960		1.7776	1.7776	2.7387	3.4836	3.4836	2.0299	2.7075	3.7916	2.1853	3.4964	4.3370	3.8181	3.8181
H3	1.1026	1.7776		1.7630	3.8952	4.7922	4.4562	3.5024	3.2463	4.1247	2.1553	2.7942	3.8009	2.6156	3.1546
H4	1.1026	1.7776	1.7630		3.8952	4.4562	4.7922	3.5024	3.2463	4.1247	2.1553	2.7942	3.8009	3.1546	2.6156
C5	3.1318	2.7387	3.8952	3.8952		1.1022	1.1022	1.0970	1.4981	2.1969	2.5600	3.9200	4.1004	4.5760	4.5760
H6	3.8948	3.4836	4.7922	4.4562	1.1022		1.7626	1.7752	2.1539	2.5546	3.2754	4.5282	4.5860	5.3387	5.0391
H7	3.8948	3.4836	4.4562	4.7922	1.1022	1.7626		1.7752	2.1539	2.5546	3.2754	4.5282	4.5860	5.0391	5.3387
H8	2.7602	2.0299	3.5024	3.5024	1.0970	1.7752	1.7752		2.1776	3.1189	2.7651	4.2602	4.6878	4.8136	4.8136
C9	2.5249	2.7075	3.2463	3.2463	1.4981	2.1539	2.1539	2.1776		1.0961	1.3448	2.4796	2.6054	3.2144	3.2144
H10	3.4887	3.7916	4.1247	4.1247	2.1969	2.5546	2.5546	3.1189	1.0961		2.0827	2.6279	2.2760	3.4061	3.4061
C11	1.5044	2.1853	2.1553	2.1553	2.5600	3.2754	3.2754	2.7651	1.3448	2.0827		1.5059	2.1684	2.1635	2.1635
C12	2.5323	3.4964	2.7942	2.7942	3.9200	4.5282	4.5282	4.2602	2.4796	2.6279	1.5059		1.0979	1.1029	1.1029
H13	3.4851	4.3370	3.8009	3.8009	4.1004	4.5860	4.5860	4.6878	2.6054	2.2760	2.1684	1.0979		1.7825	1.7825
H14	2.8057	3.8181	2.6156	3.1546	4.5760	5.3387	5.0391	4.8136	3.2144	3.4061	2.1635	1.1029	1.7825		1.7641
H15	2.8057	3.8181	3.1546	2.6156	4.5760	5.0391	5.3387	4.8136	3.2144	3.4061	2.1635	1.1029	1.7825	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C11	C9	124.702	C1	C11	C12	114.530
H2	C1	H3	107.896	H2	C1	H4	107.896
H2	C1	C11	113.420	H3	C1	H4	106.156
H3	C1	C11	110.580	H4	C1	C11	110.580
C5	C9	H10	114.860	C5	C9	C11	128.369
H6	C5	H7	106.171	H6	C5	H8	107.644
H6	C5	C9	110.937	H7	C5	H8	107.644
H7	C5	C9	110.937	H8	C5	C9	113.183
C9	C11	C12	120.768	H10	C9	C11	116.771
C11	C12	H13	111.813	C11	C12	H14	111.115
C11	C12	H15	111.115	H13	C12	H14	108.181
H13	C12	H15	108.181	H14	C12	H15	106.209

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.279
2	H	0.090
3	H	0.093
4	H	0.093
5	C	-0.280
6	H	0.100
7	H	0.100
8	H	0.090
9	C	-0.138
10	H	0.081
11	C	0.056
12	C	-0.270
13	H	0.088
14	H	0.089
15	H	0.089

	x	y	z	Total
	-0.202	0.040	0.000	0.206
CHELPG
AIM
ESP

	x	y	z
x	9.710	-0.952	0.000
y	-0.952	12.202	0.000
z	0.000	0.000	7.054

<r²>	151.540
(<r²>)^1/2	12.310

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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