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	hartrees
Energy at 0K	-196.409302
Energy at 298.15K	-196.419302
HF Energy	-196.409302
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3109	28.77
2	A	3094	3033	16.40
3	A	3075	3014	37.37
4	A	3072	3012	33.14
5	A	3067	3007	49.52
6	A	3026	2967	31.39
7	A	3022	2963	19.35
8	A	2994	2935	34.42
9	A	2974	2916	34.90
10	A	2961	2903	36.21
11	A	1694	1661	12.72
12	A	1513	1483	1.40
13	A	1505	1475	5.00
14	A	1499	1469	8.80
15	A	1489	1460	7.79
16	A	1477	1448	2.34
17	A	1443	1415	0.11
18	A	1410	1382	2.60
19	A	1403	1376	1.38
20	A	1340	1313	3.19
21	A	1299	1274	2.09
22	A	1261	1236	2.54
23	A	1109	1087	0.63
24	A	1086	1065	5.55
25	A	1044	1024	1.28
26	A	1007	988	0.28
27	A	996	976	1.06
28	A	933	915	1.43
29	A	878	861	41.31
30	A	794	778	1.68
31	A	767	752	1.15
32	A	709	695	0.12
33	A	525	515	5.06
34	A	427	419	1.71
35	A	395	387	0.56
36	A	268	262	0.13
37	A	218	214	0.42
38	A	180	176	0.29
39	A	54	53	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.991	1.336	0.023
H2	0.368	1.889	-0.698
H3	2.040	1.450	-0.281
H4	0.858	1.835	0.998
C5	-1.913	0.080	-0.401
H6	-1.882	1.171	-0.532
H7	-2.914	-0.183	-0.030
H8	-1.780	-0.383	-1.390
C9	-0.824	-0.408	0.575
H10	-0.940	-1.490	0.736
H11	-0.985	0.077	1.555
C12	0.587	-0.118	0.102
C13	1.433	-1.107	-0.233
H14	1.139	-2.157	-0.173
H15	2.448	-0.903	-0.580

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.1019	1.0983	1.1031	3.1918	2.9307	4.1902	3.5538	2.5763	3.4961	2.7997	1.5111	2.4958	3.5014	2.7382
H2	1.1019		1.7787	1.7662	2.9262	2.3677	3.9385	3.2023	2.8839	3.8971	3.1929	2.1722	3.2135	4.1523	3.4834
H3	1.0983	1.7787		1.7835	4.1852	3.9402	5.2224	4.3800	3.5191	4.3079	3.7960	2.1716	2.6283	3.7191	2.4061
H4	1.1031	1.7662	1.7835		3.5654	3.2074	4.3993	4.1927	2.8343	3.7890	2.6073	2.1654	3.2405	4.1693	3.5373
C5	3.1918	2.9262	4.1852	3.5654		1.0994	1.0999	1.0998	1.5420	2.1689	2.1652	2.5579	3.5539	3.7906	4.4736
H6	2.9307	2.3677	3.9402	3.2074	1.0994		1.7750	1.7780	2.1999	3.0948	2.5217	2.8571	4.0335	4.5092	4.8014
H7	4.1902	3.9385	5.2224	4.3993	1.0999	1.7750		1.7821	2.1880	2.4885	2.5101	3.5045	4.4489	4.5106	5.4382
H8	3.5538	3.2023	4.3800	4.1927	1.0998	1.7780	1.7821		2.1862	2.5400	3.0853	2.8112	3.4910	3.6266	4.3365
C9	2.5763	2.8839	3.5191	2.8343	1.5420	2.1999	2.1880	2.1862		1.1007	1.1049	1.5160	2.4971	2.7335	3.5049
H10	3.4961	3.8971	4.3079	3.7890	2.1689	3.0948	2.4885	2.5400	1.1007		1.7690	2.1486	2.5917	2.3647	3.6818
H11	2.7997	3.1929	3.7960	2.6073	2.1652	2.5217	2.5101	3.0853	1.1049	1.7690		2.1500	3.2325	3.5338	4.1602
C12	1.5111	2.1722	2.1716	2.1654	2.5579	2.8571	3.5045	2.8112	1.5160	2.1486	2.1500		1.3437	2.1299	2.1315
C13	2.4958	3.2135	2.6283	3.2405	3.5539	4.0335	4.4489	3.4910	2.4971	2.5917	3.2325	1.3437		1.0920	1.0920
H14	3.5014	4.1523	3.7191	4.1693	3.7906	4.5092	4.5106	3.6266	2.7335	2.3647	3.5338	2.1299	1.0920		1.8583
H15	2.7382	3.4834	2.4061	3.5373	4.4736	4.8014	5.4382	4.3365	3.5049	3.6818	4.1602	2.1315	1.0920	1.8583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.302	C1	C12	C13	121.959
H2	C1	H3	107.962	H2	C1	H4	106.644
H2	C1	C12	111.422	H3	C1	H4	108.285
H3	C1	C12	111.535	H4	C1	C12	110.796
C5	C9	H10	109.285	C5	C9	H11	108.689
C5	C9	C12	113.473	H6	C5	H7	107.634
H6	C5	H8	107.906	H6	C5	C9	111.708
H7	C5	H8	108.180	H7	C5	C9	110.674
H8	C5	C9	110.600	C9	C12	C13	121.738
H10	C9	H11	106.744	H10	C9	C12	109.320
H11	C9	C12	109.108	C12	C13	H14	121.775
C12	C13	H15	121.908	H14	C13	H15	116.317

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

using model chemistry: B97D3/6-31G*

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	-0.524
2	H	0.161
3	H	0.157
4	H	0.155
5	C	-0.456
6	H	0.151
7	H	0.149
8	H	0.156
9	C	-0.327
10	H	0.145
11	H	0.142
12	C	0.233
13	C	-0.407
14	H	0.134
15	H	0.133

	x	y	z	Total
	-0.347	0.367	0.095	0.514
CHELPG
AIM
ESP

	x	y	z
x	9.238	-0.818	-0.741
y	-0.818	8.818	0.360
z	-0.741	0.360	6.068

<r²>	144.139
(<r²>)^1/2	12.006

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

using model chemistry: B97D3/6-31G*

States and conformations

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