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	hartrees
Energy at 0K	-196.561242
Energy at 298.15K	-196.571357
Nuclear repulsion energy	175.106703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3110	21.91
2	A	3144	3031	11.68
3	A	3119	3007	24.46
4	A	3114	3002	42.48
5	A	3108	2996	39.30
6	A	3076	2966	22.22
7	A	3070	2960	17.08
8	A	3040	2931	33.49
9	A	3025	2917	30.26
10	A	3012	2905	31.49
11	A	1712	1651	23.02
12	A	1514	1459	3.57
13	A	1507	1453	7.20
14	A	1502	1448	13.60
15	A	1492	1439	11.43
16	A	1481	1428	3.77
17	A	1452	1400	0.22
18	A	1416	1366	4.99
19	A	1413	1362	3.75
20	A	1353	1304	2.53
21	A	1310	1263	1.75
22	A	1271	1226	1.62
23	A	1118	1078	0.90
24	A	1095	1056	4.76
25	A	1050	1012	0.61
26	A	1019	983	0.38
27	A	1003	967	0.90
28	A	941	907	1.50
29	A	921	888	52.43
30	A	801	772	1.67
31	A	774	746	0.98
32	A	721	696	0.20
33	A	536	517	8.87
34	A	433	418	1.63
35	A	399	385	0.83
36	A	263	253	0.34
37	A	223	215	0.62
38	A	181	175	0.35
39	A	70	68	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.996	1.334	0.023
H2	0.374	1.892	-0.688
H3	2.039	1.444	-0.285
H4	0.873	1.823	0.999
C5	-1.922	0.083	-0.394
H6	-1.895	1.170	-0.523
H7	-2.913	-0.178	-0.008
H8	-1.811	-0.377	-1.382
C9	-0.822	-0.409	0.567
H10	-0.935	-1.489	0.719
H11	-0.975	0.064	1.548
C12	0.589	-0.119	0.096
C13	1.435	-1.105	-0.232
H14	1.142	-2.150	-0.172
H15	2.448	-0.900	-0.569

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0969	1.0935	1.0982	3.2017	2.9463	4.1912	3.5750	2.5767	3.4897	2.7970	1.5105	2.4914	3.4926	2.7296
H2	1.0969		1.7708	1.7606	2.9375	2.3866	3.9434	3.2254	2.8807	3.8881	3.1876	2.1684	3.2116	4.1463	3.4799
H3	1.0935	1.7708		1.7751	4.1897	3.9508	5.2186	4.3983	3.5139	4.2956	3.7883	2.1659	2.6201	3.7061	2.3963
H4	1.0982	1.7606	1.7751		3.5747	3.2259	4.3993	4.2087	2.8360	3.7831	2.6100	2.1601	3.2252	4.1503	3.5145
C5	3.2017	2.9375	4.1897	3.5747		1.0950	1.0953	1.0954	1.5403	2.1634	2.1601	2.5654	3.5645	3.7975	4.4823
H6	2.9463	2.3866	3.9508	3.2259	1.0950		1.7658	1.7707	2.1979	3.0872	2.5217	2.8653	4.0433	4.5129	4.8111
H7	4.1912	3.9434	5.2186	4.3993	1.0953	1.7658		1.7724	2.1807	2.4821	2.4971	3.5038	4.4519	4.5124	5.4388
H8	3.5750	3.2254	4.3983	4.2087	1.0954	1.7707	1.7724		2.1853	2.5331	3.0785	2.8300	3.5202	3.6511	4.3677
C9	2.5767	2.8807	3.5139	2.8360	1.5403	2.1979	2.1807	2.1853		1.0959	1.1001	1.5155	2.4937	2.7267	3.4967
H10	3.4897	3.8881	4.2956	3.7831	2.1634	3.0872	2.4821	2.5331	1.0959		1.7605	2.1413	2.5822	2.3545	3.6672
H11	2.7970	3.1876	3.7883	2.6100	2.1601	2.5217	2.4971	3.0785	1.1001	1.7605		2.1420	3.2164	3.5131	4.1389
C12	1.5105	2.1684	2.1659	2.1601	2.5654	2.8653	3.5038	2.8300	1.5155	2.1413	2.1420		1.3405	2.1223	2.1237
C13	2.4914	3.2116	2.6201	3.2252	3.5645	4.0433	4.4519	3.5202	2.4937	2.5822	3.2164	1.3405		1.0871	1.0870
H14	3.4926	4.1463	3.7061	4.1503	3.7975	4.5129	4.5124	3.6511	2.7267	2.3545	3.5131	2.1223	1.0871		1.8510
H15	2.7296	3.4799	2.3963	3.5145	4.4823	4.8111	5.4388	4.3677	3.4967	3.6672	4.1389	2.1237	1.0870	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.753	C1	C12	C13	121.713
H2	C1	H3	107.890	H2	C1	H4	106.653
H2	C1	C12	111.551	H3	C1	H4	108.175
H3	C1	C12	111.560	H4	C1	C12	110.808
C5	C9	H10	109.137	C5	C9	H11	108.645
C5	C9	C12	114.173	H6	C5	H7	107.455
H6	C5	H8	107.884	H6	C5	C9	111.922
H7	C5	H8	108.003	H7	C5	C9	110.528
H8	C5	C9	110.888	C9	C12	C13	121.533
H10	C9	H11	106.584	H10	C9	C12	109.108
H11	C9	C12	108.921	C12	C13	H14	121.561
C12	C13	H15	121.706	H14	C13	H15	116.733

All results from a given calculation for C₅H₁₀ (1-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	-0.666	-0.269
2	H	0.153	0.081
3	H	0.148	0.086
4	H	0.154	0.077
5	C	-0.547	-0.063
6	H	0.143	0.017
7	H	0.146	0.011
8	H	0.154	0.020
9	C	-0.163	0.059
10	H	0.135	0.007
11	H	0.141	-0.000
12	C	0.375	0.204
13	C	-0.420	-0.654
14	H	0.123	0.206
15	H	0.123	0.220

	x	y	z	Total
	-0.404	0.405	0.138	0.589
CHELPG
AIM
ESP	-0.357	0.407	0.137	0.558

	x	y	z
x	10.245	-1.039	-0.455
y	-1.039	9.729	0.331
z	-0.455	0.331	7.536

<r²>	144.942
(<r²>)^1/2	12.039

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

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

States and conformations

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