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	hartrees
Energy at 0K	-196.408068
Energy at 298.15K	-196.418056
Nuclear repulsion energy	173.662001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3141	23.86
2	A	3049	3054	11.44
3	A	3031	3036	22.75
4	A	3025	3030	40.54
5	A	3020	3024	39.22
6	A	2981	2986	22.97
7	A	2978	2983	18.55
8	A	2954	2958	30.19
9	A	2936	2940	30.93
10	A	2920	2925	31.84
11	A	1656	1659	14.56
12	A	1443	1445	2.23
13	A	1432	1434	3.26
14	A	1428	1430	9.38
15	A	1417	1420	6.45
16	A	1406	1408	2.23
17	A	1386	1388	0.02
18	A	1354	1356	1.41
19	A	1352	1354	1.20
20	A	1299	1301	3.82
21	A	1263	1265	2.24
22	A	1227	1229	2.52
23	A	1076	1077	0.90
24	A	1055	1057	4.10
25	A	1010	1012	0.76
26	A	989	990	0.31
27	A	965	967	1.34
28	A	913	914	1.84
29	A	882	883	28.59
30	A	779	781	1.49
31	A	752	754	1.02
32	A	698	699	0.08
33	A	521	522	5.18
34	A	421	422	1.84
35	A	390	390	0.49
36	A	253	254	0.19
37	A	223	223	0.25
38	A	185	185	0.32
39	A	68	68	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.017	1.336	0.018
H2	0.380	1.912	-0.686
H3	2.069	1.440	-0.313
H4	0.915	1.835	1.008
C5	-1.935	0.083	-0.399
H6	-1.903	1.181	-0.559
H7	-2.941	-0.163	-0.002
H8	-1.830	-0.405	-1.390
C9	-0.830	-0.395	0.576
H10	-0.948	-1.484	0.755
H11	-0.984	0.106	1.560
C12	0.592	-0.120	0.098
C13	1.433	-1.124	-0.232
H14	1.123	-2.178	-0.164
H15	2.459	-0.927	-0.578

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.1114	1.1072	1.1128	3.2341	2.9807	4.2327	3.6220	2.5920	3.5153	2.8099	1.5186	2.5075	3.5203	2.7485
H2	1.1114		1.7929	1.7783	2.9643	2.4006	3.9756	3.2783	2.8952	3.9212	3.1892	2.1885	3.2461	4.1901	3.5209
H3	1.1072	1.7929		1.7976	4.2282	3.9876	5.2692	4.4453	3.5438	4.3350	3.8220	2.1867	2.6433	3.7428	2.4137
H4	1.1128	1.7783	1.7976		3.6287	3.2895	4.4584	4.2774	2.8635	3.8140	2.6267	2.1798	3.2495	4.1854	3.5389
C5	3.2341	2.9643	4.2282	3.6287		1.1093	1.1093	1.1096	1.5501	2.1821	2.1778	2.5835	3.5817	3.8103	4.5121
H6	2.9807	2.4006	3.9876	3.2895	1.1093		1.7871	1.7917	2.2189	3.1203	2.5473	2.8891	4.0677	4.5377	4.8443
H7	4.2327	3.9756	5.2692	4.4584	1.1093	1.7871		1.7944	2.2015	2.5074	2.5182	3.5348	4.4840	4.5386	5.4838
H8	3.6220	3.2783	4.4453	4.2774	1.1096	1.7917	1.7944		2.2060	2.5574	3.1108	2.8564	3.5358	3.6554	4.3958
C9	2.5920	2.8952	3.5438	2.8635	1.5501	2.2189	2.2015	2.2060		1.1097	1.1144	1.5252	2.5106	2.7456	3.5253
H10	3.5153	3.9212	4.3350	3.8140	2.1821	3.1203	2.5074	2.5574	1.1097		1.7821	2.1600	2.6024	2.3696	3.7005
H11	2.8099	3.1892	3.8220	2.6267	2.1778	2.5473	2.5182	3.1108	1.1144	1.7821		2.1618	3.2502	3.5532	4.1819
C12	1.5186	2.1885	2.1867	2.1798	2.5835	2.8891	3.5348	2.8564	1.5252	2.1600	2.1618		1.3507	2.1417	2.1429
C13	2.5075	3.2461	2.6433	3.2495	3.5817	4.0677	4.4840	3.5358	2.5106	2.6024	3.2502	1.3507		1.1006	1.1005
H14	3.5203	4.1901	3.7428	4.1854	3.8103	4.5377	4.5386	3.6554	2.7456	2.3696	3.5532	2.1417	1.1006		1.8765
H15	2.7485	3.5209	2.4137	3.5389	4.5121	4.8443	5.4838	4.3958	3.5253	3.7005	4.1819	2.1429	1.1005	1.8765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.771	C1	C12	C13	121.732
H2	C1	H3	107.825	H2	C1	H4	106.171
H2	C1	C12	111.702	H3	C1	H4	108.140
H3	C1	C12	111.821	H4	C1	C12	110.933
C5	C9	H10	109.126	C5	C9	H11	108.535
C5	C9	C12	114.299	H6	C5	H7	107.320
H6	C5	H8	107.704	H6	C5	C9	112.036
H7	C5	H8	107.944	H7	C5	C9	110.657
H8	C5	C9	110.999	C9	C12	C13	121.496
H10	C9	H11	106.505	H10	C9	C12	109.111
H11	C9	C12	108.976	C12	C13	H14	121.449
C12	C13	H15	121.575	H14	C13	H15	116.976

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

using model chemistry: BLYP/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	0.068
2	H	0.019
3	H	0.001
4	H	0.015
5	C	0.010
6	H	0.009
7	H	0.002
8	H	0.010
9	C	0.050
10	H	-0.017
11	H	-0.004
12	C	-0.181
13	C	0.057
14	H	-0.019
15	H	-0.019

	x	y	z	Total
	-0.363	0.407	0.123	0.559
CHELPG
AIM
ESP

	x	y	z
x	10.006	-0.796	-0.712
y	-0.796	9.544	0.337
z	-0.712	0.337	6.640

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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