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	hartrees
Energy at 0K	-196.546217
Energy at 298.15K	-196.556468
HF Energy	-196.546217
Nuclear repulsion energy	176.418834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3235	3095	17.88
2	A	3153	3016	9.32
3	A	3142	3006	19.08
4	A	3133	2997	42.74
5	A	3128	2992	31.15
6	A	3102	2967	17.65
7	A	3093	2958	11.73
8	A	3054	2922	27.98
9	A	3045	2912	26.29
10	A	3035	2903	24.81
11	A	1742	1667	26.83
12	A	1522	1456	6.51
13	A	1510	1444	8.92
14	A	1506	1441	5.74
15	A	1498	1433	10.62
16	A	1483	1418	7.71
17	A	1458	1395	0.20
18	A	1426	1364	7.18
19	A	1415	1354	3.74
20	A	1372	1313	0.98
21	A	1326	1269	0.94
22	A	1287	1232	0.94
23	A	1133	1084	0.69
24	A	1105	1057	4.91
25	A	1059	1013	0.51
26	A	1035	990	0.66
27	A	1014	970	0.86
28	A	953	911	1.94
29	A	927	886	45.01
30	A	821	785	1.80
31	A	787	753	1.10
32	A	716	685	0.50
33	A	546	522	8.62
34	A	446	426	1.70
35	A	412	394	0.91
36	A	271	259	0.32
37	A	225	215	0.58
38	A	179	171	0.28
39	A	90	86	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.956	1.335	0.029
H2	0.325	1.867	-0.686
H3	1.995	1.467	-0.269
H4	0.811	1.813	1.000
C5	-1.891	0.074	-0.397
H6	-1.852	1.157	-0.517
H7	-2.883	-0.182	-0.025
H8	-1.767	-0.380	-1.381
C9	-0.813	-0.426	0.566
H10	-0.920	-1.502	0.706
H11	-0.969	0.041	1.543
C12	0.586	-0.119	0.101
C13	1.438	-1.079	-0.235
H14	1.164	-2.126	-0.177
H15	2.442	-0.856	-0.576

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0917	1.0887	1.0924	3.1430	2.8663	4.1287	3.5131	2.5530	3.4677	2.7699	1.5022	2.4759	3.4730	2.7149
H2	1.0917		1.7663	1.7551	2.8655	2.2964	3.8640	3.1477	2.8494	3.8518	3.1586	2.1519	3.1816	4.1114	3.4501
H3	1.0887	1.7663		1.7699	4.1301	3.8672	5.1551	4.3355	3.4878	4.2734	3.7554	2.1538	2.6069	3.6889	2.3853
H4	1.0924	1.7551	1.7699		3.5042	3.1345	4.3223	4.1381	2.8000	3.7516	2.5701	2.1437	3.2074	4.1267	3.5025
C5	3.1430	2.8655	4.1301	3.5042		1.0902	1.0900	1.0902	1.5295	2.1549	2.1483	2.5337	3.5272	3.7714	4.4349
H6	2.8663	2.2964	3.8672	3.1345	1.0902		1.7602	1.7643	2.1811	3.0715	2.5040	2.8199	3.9882	4.4709	4.7421
H7	4.1287	3.8640	5.1551	4.3223	1.0900	1.7602		1.7668	2.1668	2.4764	2.4848	3.4719	4.4187	4.4928	5.3955
H8	3.5131	3.1477	4.3355	4.1381	1.0902	1.7643	1.7668		2.1682	2.5161	3.0596	2.7922	3.4750	3.6179	4.3111
C9	2.5530	2.8494	3.4878	2.8000	1.5295	2.1811	2.1668	2.1682		1.0905	1.0939	1.5057	2.4773	2.7117	3.4758
H10	3.4677	3.8518	4.2734	3.7516	2.1549	3.0715	2.4764	2.5161	1.0905		1.7559	2.1319	2.5737	2.3480	3.6550
H11	2.7699	3.1586	3.7554	2.5701	2.1483	2.5040	2.4848	3.0596	1.0939	1.7559		2.1268	3.1954	3.4936	4.1140
C12	1.5022	2.1519	2.1538	2.1437	2.5337	2.8199	3.4719	2.7922	1.5057	2.1319	2.1268		1.3271	2.1068	2.1081
C13	2.4759	3.1816	2.6069	3.2074	3.5272	3.9882	4.4187	3.4750	2.4773	2.5737	3.1954	1.3271		1.0832	1.0830
H14	3.4730	4.1114	3.6889	4.1267	3.7714	4.4709	4.4928	3.6179	2.7117	2.3480	3.4936	2.1068	1.0832		1.8448
H15	2.7149	3.4501	2.3853	3.5025	4.4349	4.7421	5.3955	4.3111	3.4758	3.6550	4.1140	2.1081	1.0830	1.8448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.161	C1	C12	C13	121.994
H2	C1	H3	108.212	H2	C1	H4	106.948
H2	C1	C12	111.126	H3	C1	H4	108.489
H3	C1	C12	111.475	H4	C1	C12	110.434
C5	C9	H10	109.526	C5	C9	H11	108.816
C5	C9	C12	113.183	H6	C5	H7	107.680
H6	C5	H8	108.029	H6	C5	C9	111.633
H7	C5	H8	108.269	H7	C5	C9	110.504
H8	C5	C9	110.599	C9	C12	C13	121.844
H10	C9	H11	106.999	H10	C9	C12	109.360
H11	C9	C12	108.766	C12	C13	H14	121.541
C12	C13	H15	121.688	H14	C13	H15	116.771

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

using model chemistry: wB97X-D/aug-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	-0.985
2	H	0.274
3	H	0.235
4	H	0.278
5	C	-0.960
6	H	0.303
7	H	0.237
8	H	0.278
9	C	-0.267
10	H	0.212
11	H	0.263
12	C	0.672
13	C	-1.235
14	H	0.303
15	H	0.391

	x	y	z	Total
	-0.403	0.391	0.140	0.579
CHELPG
AIM
ESP

	x	y	z
x	10.588	-0.831	-0.388
y	-0.831	10.005	0.261
z	-0.388	0.261	8.003

<r²>	142.346
(<r²>)^1/2	11.931

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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