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	hartrees
Energy at 0K	-196.564433
Energy at 298.15K	-196.574229
Nuclear repulsion energy	173.845624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3028	59.54
2	A	3133	3021	25.19
3	A	3118	3007	3.01
4	A	3112	3001	20.61
5	A	3024	2916	12.00
6	A	3021	2913	87.78
7	A	3013	2906	31.80
8	A	1740	1678	1.77
9	A	1503	1449	13.93
10	A	1502	1448	2.84
11	A	1486	1432	2.29
12	A	1428	1377	0.92
13	A	1420	1370	1.69
14	A	1416	1365	7.53
15	A	1375	1325	3.23
16	A	1235	1191	4.87
17	A	1130	1090	10.47
18	A	1069	1030	4.72
19	A	969	935	2.54
20	A	960	925	2.13
21	A	771	743	1.59
22	A	525	506	1.85
23	A	384	370	0.34
24	A	298	287	0.21
25	A	3065	2955	20.78
26	A	3063	2954	37.80
27	A	3059	2949	16.70
28	A	1496	1442	21.14
29	A	1489	1435	2.24
30	A	1477	1424	1.03
31	A	1103	1064	0.08
32	A	1061	1023	1.79
33	A	1016	980	3.01
34	A	829	800	14.55
35	A	451	435	3.88
36	A	264	254	2.12
37	A	184	178	1.61
38	A	144	139	0.08
39	A	119	114	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.509	0.494	0.000
H2	-1.971	-0.495	0.000
H3	-1.880	1.038	0.880
H4	-1.880	1.038	-0.880
C5	0.270	-2.101	0.000
H6	0.652	-2.636	-0.880
H7	0.652	-2.636	0.880
H8	-0.818	-2.199	0.000
C9	0.738	-0.672	0.000
H10	1.822	-0.551	0.000
C11	0.000	0.452	0.000
C12	0.660	1.812	0.000
H13	1.752	1.735	0.000
H14	0.360	2.396	0.880
H15	0.360	2.396	-0.880

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	C12	H13	H14	H15
C1		1.0916	1.0984	1.0984	3.1470	3.9044	3.9044	2.7802	2.5319	3.4918	1.5101	2.5385	3.4892	2.8083	2.8083
H2	1.0916		1.7697	1.7697	2.7574	3.4983	3.4983	2.0572	2.7148	3.7939	2.1868	3.4993	4.3395	3.8166	3.8166
H3	1.0984	1.7697		1.7594	3.9051	4.7960	4.4616	3.5179	3.2478	4.1233	2.1564	2.7971	3.8007	2.6191	3.1555
H4	1.0984	1.7697	1.7594		3.9051	4.4616	4.7960	3.5179	3.2478	4.1233	2.1564	2.7971	3.8007	3.1555	2.6191
C5	3.1470	2.7574	3.9051	3.9051		1.0980	1.0980	1.0926	1.5043	2.1942	2.5676	3.9324	4.1125	4.5839	4.5839
H6	3.9044	3.4983	4.7960	4.4616	1.0980		1.7593	1.7681	2.1541	2.5481	3.2765	4.5339	4.5923	5.3392	5.0409
H7	3.9044	3.4983	4.4616	4.7960	1.0980	1.7593		1.7681	2.1541	2.5481	3.2765	4.5339	4.5923	5.0409	5.3392
H8	2.7802	2.0572	3.5179	3.5179	1.0926	1.7681	1.7681		2.1802	3.1126	2.7741	4.2742	4.6987	4.8245	4.8245
C9	2.5319	2.7148	3.2478	3.2478	1.5043	2.1541	2.1541	2.1802		1.0911	1.3444	2.4846	2.6115	3.2141	3.2141
H10	3.4918	3.7939	4.1233	4.1233	2.1942	2.5481	2.5481	3.1126	1.0911		2.0800	2.6326	2.2867	3.4056	3.4056
C11	1.5101	2.1868	2.1564	2.1564	2.5676	3.2765	3.2765	2.7741	1.3444	2.0800		1.5115	2.1712	2.1643	2.1643
C12	2.5385	3.4993	2.7971	2.7971	3.9324	4.5339	4.5339	4.2742	2.4846	2.6326	1.5115		1.0940	1.0986	1.0986
H13	3.4892	4.3395	3.8007	3.8007	4.1125	4.5923	4.5923	4.6987	2.6115	2.2867	2.1712	1.0940		1.7747	1.7747
H14	2.8083	3.8166	2.6191	3.1555	4.5839	5.3392	5.0409	4.8245	3.2141	3.4056	2.1643	1.0986	1.7747		1.7603
H15	2.8083	3.8166	3.1555	2.6191	4.5839	5.0409	5.3392	4.8245	3.2141	3.4056	2.1643	1.0986	1.7747	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C11	C9	124.894	C1	C11	C12	114.304
H2	C1	H3	107.820	H2	C1	H4	107.820
H2	C1	C11	113.417	H3	C1	H4	106.436
H3	C1	C11	110.527	H4	C1	C11	110.527
C5	C9	H10	114.494	C5	C9	C11	128.584
H6	C5	H7	106.484	H6	C5	H8	107.638
H6	C5	C9	110.774	H7	C5	H8	107.638
H7	C5	C9	110.774	H8	C5	C9	113.233
C9	C11	C12	120.802	H10	C9	C11	116.922
C11	C12	H13	111.887	C11	C12	H14	111.050
C11	C12	H15	111.050	H13	C12	H14	108.076
H13	C12	H15	108.076	H14	C12	H15	106.482

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	-0.650	-0.239
2	H	0.138	0.079
3	H	0.152	0.073
4	H	0.152	0.073
5	C	-0.672	-0.120
6	H	0.153	0.055
7	H	0.153	0.055
8	H	0.138	0.058
9	C	0.019	-0.280
10	H	0.111	0.138
11	C	0.426	0.206
12	C	-0.567	-0.503
13	H	0.145	0.121
14	H	0.150	0.142
15	H	0.150	0.142

	x	y	z	Total
	-0.203	0.050	0.000	0.209
CHELPG
AIM
ESP	-0.258	0.062	0.000	0.265

	x	y	z
x	11.700	-0.947	0.016
y	-0.947	8.988	-0.009
z	0.016	-0.009	7.057

<r²>	152.250
(<r²>)^1/2	12.339

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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