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	hartrees
Energy at 0K	-196.617721
Energy at 298.15K	-196.627881
HF Energy	-196.617721
Nuclear repulsion energy	175.874260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3100	18.67
2	A	3128	3026	10.02
3	A	3102	3001	21.14
4	A	3096	2995	41.05
5	A	3089	2989	34.44
6	A	3058	2959	17.55
7	A	3054	2955	14.75
8	A	3030	2932	28.36
9	A	3015	2917	28.30
10	A	3001	2903	25.37
11	A	1706	1651	24.24
12	A	1510	1461	3.36
13	A	1503	1454	5.49
14	A	1497	1449	12.72
15	A	1488	1440	9.50
16	A	1477	1429	2.80
17	A	1450	1402	0.17
18	A	1412	1366	4.66
19	A	1409	1363	3.13
20	A	1352	1308	1.98
21	A	1312	1269	1.09
22	A	1274	1232	1.38
23	A	1120	1084	0.83
24	A	1097	1061	4.14
25	A	1052	1018	0.66
26	A	1018	985	0.18
27	A	1005	972	1.02
28	A	939	909	1.92
29	A	930	900	43.78
30	A	802	776	1.57
31	A	774	749	0.93
32	A	726	703	0.18
33	A	540	523	7.74
34	A	435	421	1.72
35	A	399	386	0.87
36	A	263	254	0.39
37	A	221	214	0.45
38	A	184	178	0.18
39	A	71	69	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.991	1.329	0.022
H2	0.373	1.878	-0.692
H3	2.031	1.436	-0.280
H4	0.863	1.817	0.992
C5	-1.910	0.081	-0.396
H6	-1.879	1.163	-0.532
H7	-2.900	-0.172	-0.014
H8	-1.797	-0.384	-1.375
C9	-0.819	-0.405	0.570
H10	-0.931	-1.478	0.729
H11	-0.971	0.076	1.542
C12	0.587	-0.120	0.098
C13	1.425	-1.101	-0.232
H14	1.134	-2.142	-0.172
H15	2.433	-0.899	-0.574

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.0921	1.0889	1.0932	3.1855	2.9278	4.1707	3.5578	2.5655	3.4747	2.7796	1.5063	2.4809	3.4790	2.7196
H2	1.0921		1.7647	1.7544	2.9205	2.3685	3.9214	3.2083	2.8677	3.8708	3.1689	2.1593	3.1918	4.1239	3.4590
H3	1.0889	1.7647		1.7692	4.1695	3.9281	5.1939	4.3778	3.4981	4.2763	3.7658	2.1564	2.6080	3.6899	2.3867
H4	1.0932	1.7544	1.7692		3.5537	3.2047	4.3737	4.1860	2.8187	3.7613	2.5877	2.1516	3.2138	4.1354	3.5062
C5	3.1855	2.9205	4.1695	3.5537		1.0902	1.0907	1.0906	1.5359	2.1579	2.1534	2.5540	3.5425	3.7764	4.4559
H6	2.9278	2.3685	3.9281	3.2047	1.0902		1.7589	1.7637	2.1897	3.0764	2.5119	2.8508	4.0162	4.4865	4.7795
H7	4.1707	3.9214	5.1939	4.3737	1.0907	1.7589		1.7650	2.1735	2.4767	2.4911	3.4896	4.4291	4.4919	5.4111
H8	3.5578	3.2083	4.3778	4.1860	1.0906	1.7637	1.7650		2.1768	2.5245	3.0665	2.8149	3.4926	3.6229	4.3352
C9	2.5655	2.8677	3.4981	2.8187	1.5359	2.1897	2.1735	2.1768		1.0910	1.0948	1.5107	2.4830	2.7171	3.4826
H10	3.4747	3.8708	4.2763	3.7613	2.1579	3.0764	2.4767	2.5245	1.0910		1.7542	2.1325	2.5728	2.3487	3.6537
H11	2.7796	3.1689	3.7658	2.5877	2.1534	2.5119	2.4911	3.0665	1.0948	1.7542		2.1330	3.2048	3.5047	4.1241
C12	1.5063	2.1593	2.1564	2.1516	2.5540	2.8508	3.4896	2.8149	1.5107	2.1325	2.1330		1.3311	2.1113	2.1126
C13	2.4809	3.1918	2.6080	3.2138	3.5425	4.0162	4.4291	3.4926	2.4830	2.5728	3.2048	1.3311		1.0830	1.0829
H14	3.4790	4.1239	3.6899	4.1354	3.7764	4.4865	4.4919	3.6229	2.7171	2.3487	3.5047	2.1113	1.0830		1.8422
H15	2.7196	3.4590	2.3867	3.5062	4.4559	4.7795	5.4111	4.3352	3.4826	3.6537	4.1241	2.1126	1.0829	1.8422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.504	C1	C12	C13	121.824
H2	C1	H3	108.022	H2	C1	H4	106.800
H2	C1	C12	111.412	H3	C1	H4	108.340
H3	C1	C12	111.369	H4	C1	C12	110.721
C5	C9	H10	109.297	C5	C9	H11	108.727
C5	C9	C12	113.927	H6	C5	H7	107.506
H6	C5	H8	107.936	H6	C5	C9	111.869
H7	C5	H8	108.025	H7	C5	C9	110.543
H8	C5	C9	110.807	C9	C12	C13	121.673
H10	C9	H11	106.749	H10	C9	C12	109.039
H11	C9	C12	108.857	C12	C13	H14	121.658
C12	C13	H15	121.790	H14	C13	H15	116.552

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

using model chemistry: B3LYP/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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All results from a given calculation for C5H10 (1-Butene, 2-methyl-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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