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	hartrees
Energy at 0K	-196.429850
Energy at 298.15K	-196.439482
Nuclear repulsion energy	172.620824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3051	3045	62.99
2	A	3045	3040	19.00
3	A	3030	3024	1.95
4	A	3027	3021	21.73
5	A	2936	2930	9.37
6	A	2933	2928	99.37
7	A	2926	2921	28.79
8	A	1670	1667	1.46
9	A	1436	1433	6.81
10	A	1433	1430	4.39
11	A	1419	1416	1.20
12	A	1362	1360	1.13
13	A	1356	1353	2.04
14	A	1351	1349	6.11
15	A	1323	1321	2.29
16	A	1192	1189	4.72
17	A	1091	1089	11.56
18	A	1030	1028	3.76
19	A	933	931	2.47
20	A	927	926	2.01
21	A	748	746	1.49
22	A	513	512	1.64
23	A	376	376	0.36
24	A	288	288	0.22
25	A	2971	2966	18.26
26	A	2970	2965	44.65
27	A	2967	2961	16.15
28	A	1425	1423	16.02
29	A	1413	1411	1.50
30	A	1406	1403	0.57
31	A	1051	1049	0.33
32	A	1012	1010	1.67
33	A	971	970	2.40
34	A	790	789	11.77
35	A	440	439	3.17
36	A	258	257	1.57
37	A	185	185	1.31
38	A	124	124	0.47
39	A	109	108	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.518	0.497	0.000
H2	-1.980	-0.504	0.000
H3	-1.893	1.046	0.888
H4	-1.893	1.046	-0.888
C5	0.268	-2.113	0.000
H6	0.654	-2.655	-0.888
H7	0.654	-2.655	0.888
H8	-0.831	-2.208	0.000
C9	0.743	-0.677	0.000
H10	1.839	-0.557	0.000
C11	0.000	0.457	0.000
C12	0.666	1.823	0.000
H13	1.768	1.741	0.000
H14	0.362	2.414	0.888
H15	0.362	2.414	-0.888

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	C12	H13	H14	H15
C1		1.1021	1.1094	1.1094	3.1630	3.9295	3.9295	2.7906	2.5473	3.5180	1.5185	2.5551	3.5132	2.8288	2.8288
H2	1.1021		1.7885	1.7885	2.7651	3.5148	3.5148	2.0553	2.7283	3.8189	2.2007	3.5235	4.3683	3.8459	3.8459
H3	1.1094	1.7885		1.7755	3.9299	4.8312	4.4932	3.5364	3.2719	4.1572	2.1723	2.8178	3.8302	2.6378	3.1799
H4	1.1094	1.7885	1.7755		3.9299	4.4932	4.8312	3.5364	3.2719	4.1572	2.1723	2.8178	3.8302	3.1799	2.6378
C5	3.1630	2.7651	3.9299	3.9299		1.1091	1.1091	1.1034	1.5128	2.2111	2.5843	3.9562	4.1353	4.6151	4.6151
H6	3.9295	3.5148	4.8312	4.4932	1.1091		1.7753	1.7867	2.1704	2.5684	3.3018	4.5653	4.6210	5.3798	5.0782
H7	3.9295	3.5148	4.4932	4.8312	1.1091	1.7753		1.7867	2.1704	2.5684	3.3018	4.5653	4.6210	5.0782	5.3798
H8	2.7906	2.0553	3.5364	3.5364	1.1034	1.7867	1.7867		2.1956	3.1390	2.7913	4.2997	4.7269	4.8558	4.8558
C9	2.5473	2.7283	3.2719	3.2719	1.5128	2.1704	2.1704	2.1956		1.1023	1.3555	2.5008	2.6257	3.2388	3.2388
H10	3.5180	3.8189	4.1572	4.1572	2.2111	2.5684	2.5684	3.1390	1.1023		2.0995	2.6526	2.2984	3.4345	3.4345
C11	1.5185	2.2007	2.1723	2.1723	2.5843	3.3018	3.3018	2.7913	1.3555	2.0995		1.5197	2.1847	2.1800	2.1800
C12	2.5551	3.5235	2.8178	2.8178	3.9562	4.5653	4.5653	4.2997	2.5008	2.6526	1.5197		1.1045	1.1096	1.1096
H13	3.5132	4.3683	3.8302	3.8302	4.1353	4.6210	4.6210	4.7269	2.6257	2.2984	2.1847	1.1045		1.7938	1.7938
H14	2.8288	3.8459	2.6378	3.1799	4.6151	5.3798	5.0782	4.8558	3.2388	3.4345	2.1800	1.1096	1.7938		1.7764
H15	2.8288	3.8459	3.1799	2.6378	4.6151	5.0782	5.3798	4.8558	3.2388	3.4345	2.1800	1.1096	1.7938	1.7764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C11	C9	124.742	C1	C11	C12	114.495
H2	C1	H3	107.943	H2	C1	H4	107.943
H2	C1	C11	113.274	H3	C1	H4	106.300
H3	C1	C11	110.545	H4	C1	C11	110.545
C5	C9	H10	114.538	C5	C9	C11	128.489
H6	C5	H7	106.320	H6	C5	H8	107.712
H6	C5	C9	110.800	H7	C5	H8	107.712
H7	C5	C9	110.800	H8	C5	C9	113.190
C9	C11	C12	120.763	H10	C9	C11	116.973
C11	C12	H13	111.738	C11	C12	H14	111.052
C11	C12	H15	111.052	H13	C12	H14	108.224
H13	C12	H15	108.224	H14	C12	H15	106.339

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.708
2	H	-0.513
3	H	-0.181
4	H	-0.181
5	C	0.551
6	H	-0.188
7	H	-0.188
8	H	-0.512
9	C	1.095
10	H	-1.048
11	C	0.483
12	C	0.917
13	H	-0.503
14	H	-0.220
15	H	-0.220

	x	y	z	Total
	-0.199	0.029	0.000	0.201
CHELPG
AIM
ESP

	x	y	z
x	10.423	-0.966	0.000
y	-0.966	13.002	0.000
z	0.000	0.000	7.978

<r²>	154.303
(<r²>)^1/2	12.422

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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