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	hartrees
Energy at 0K	-196.263552
Energy at 298.15K	-196.273530
Nuclear repulsion energy	174.926424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3127	17.14
2	A	3075	3043	8.00
3	A	3063	3032	21.73
4	A	3060	3029	22.90
5	A	3058	3026	32.62
6	A	3015	2984	18.59
7	A	3009	2978	13.71
8	A	2980	2949	25.26
9	A	2960	2929	23.69
10	A	2948	2918	25.65
11	A	1674	1657	14.79
12	A	1460	1445	1.89
13	A	1452	1437	4.54
14	A	1445	1430	10.53
15	A	1434	1419	9.05
16	A	1421	1407	1.73
17	A	1399	1384	0.18
18	A	1355	1341	3.81
19	A	1352	1338	2.55
20	A	1301	1288	1.79
21	A	1269	1256	2.23
22	A	1233	1220	1.80
23	A	1080	1069	0.93
24	A	1060	1049	4.83
25	A	1019	1008	0.60
26	A	1001	991	0.98
27	A	964	954	1.20
28	A	924	914	2.01
29	A	881	872	34.24
30	A	778	770	1.72
31	A	761	753	1.45
32	A	705	697	0.13
33	A	520	514	4.85
34	A	417	413	1.81
35	A	385	382	0.56
36	A	257	255	0.10
37	A	217	214	0.38
38	A	184	182	0.23
39	A	68	67	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.984	1.336	0.026
H2	0.346	1.899	-0.680
H3	2.030	1.457	-0.295
H4	0.865	1.828	1.008
C5	-1.916	0.079	-0.395
H6	-1.888	1.173	-0.520
H7	-2.917	-0.185	-0.016
H8	-1.798	-0.376	-1.392
C9	-0.820	-0.417	0.567
H10	-0.928	-1.505	0.714
H11	-0.980	0.053	1.557
C12	0.588	-0.117	0.097
C13	1.441	-1.099	-0.233
H14	1.153	-2.152	-0.173
H15	2.459	-0.886	-0.573

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.1044	1.1004	1.1055	3.1888	2.9277	4.1867	3.5608	2.5729	3.4932	2.8018	1.5082	2.4915	3.4987	2.7337
H2	1.1044		1.7823	1.7673	2.9180	2.3550	3.9283	3.2067	2.8770	3.8927	3.1892	2.1740	3.2227	4.1620	3.4969
H3	1.1004	1.7823		1.7866	4.1807	3.9344	5.2190	4.3832	3.5174	4.3056	3.8025	2.1703	2.6232	3.7161	2.3978
H4	1.1055	1.7673	1.7866		3.5731	3.2164	4.4051	4.2087	2.8416	3.7964	2.6189	2.1661	3.2314	4.1625	3.5225
C5	3.1888	2.9180	4.1807	3.5731		1.1019	1.1018	1.1021	1.5401	2.1709	2.1650	2.5592	3.5618	3.8013	4.4837
H6	2.9277	2.3550	3.9344	3.2164	1.1019		1.7765	1.7804	2.2020	3.1007	2.5282	2.8591	4.0411	4.5201	4.8103
H7	4.1867	3.9283	5.2190	4.4051	1.1018	1.7765		1.7835	2.1883	2.4954	2.5061	3.5066	4.4581	4.5233	5.4495
H8	3.5608	3.2067	4.3832	4.2087	1.1021	1.7804	1.7835		2.1895	2.5425	3.0900	2.8239	3.5153	3.6537	4.3645
C9	2.5729	2.8770	3.5174	2.8416	1.5401	2.2020	2.1883	2.1895		1.1033	1.1076	1.5138	2.4939	2.7305	3.5030
H10	3.4932	3.8927	4.3056	3.7964	2.1709	3.1007	2.4954	2.5425	1.1033		1.7717	2.1458	2.5842	2.3541	3.6763
H11	2.8018	3.1892	3.8025	2.6189	2.1650	2.5282	2.5061	3.0900	1.1076	1.7717		2.1489	3.2242	3.5228	4.1529
C12	1.5082	2.1740	2.1703	2.1661	2.5592	2.8591	3.5066	2.8239	1.5138	2.1458	2.1489		1.3425	2.1299	2.1313
C13	2.4915	3.2227	2.6232	3.2314	3.5618	4.0411	4.4581	3.5153	2.4939	2.5842	3.2242	1.3425		1.0939	1.0938
H14	3.4987	4.1620	3.7161	4.1625	3.8013	4.5201	4.5233	3.6537	2.7305	2.3541	3.5228	2.1299	1.0939		1.8625
H15	2.7337	3.4969	2.3978	3.5225	4.4837	4.8103	5.4495	4.3645	3.5030	3.6763	4.1529	2.1313	1.0938	1.8625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.727	C1	C12	C13	121.741
H2	C1	H3	107.871	H2	C1	H4	106.207
H2	C1	C12	111.699	H3	C1	H4	108.181
H3	C1	C12	111.647	H4	C1	C12	110.999
C5	C9	H10	109.309	C5	C9	H11	108.605
C5	C9	C12	113.855	H6	C5	H7	107.443
H6	C5	H8	107.760	H6	C5	C9	111.835
H7	C5	H8	108.050	H7	C5	C9	110.758
H8	C5	C9	110.830	C9	C12	C13	121.532
H10	C9	H11	106.525	H10	C9	C12	109.147
H11	C9	C12	109.141	C12	C13	H14	121.571
C12	C13	H15	121.711	H14	C13	H15	116.718

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.504
2	H	0.137
3	H	0.131
4	H	0.133
5	C	-0.406
6	H	0.129
7	H	0.125
8	H	0.133
9	C	-0.287
10	H	0.112
11	H	0.112
12	C	0.400
13	C	-0.427
14	H	0.106
15	H	0.107

	x	y	z	Total
	-0.364	0.377	0.113	0.536
CHELPG
AIM
ESP

	x	y	z
x	9.662	-0.749	-0.653
y	-0.749	9.115	0.310
z	-0.653	0.310	6.470

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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