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	hartrees
Energy at 0K	-271.418980
Energy at 298.15K	-271.429335
Nuclear repulsion energy	242.869817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3056	9.38
2	A	3069	3018	18.91
3	A	3059	3009	36.32
4	A	3057	3007	41.82
5	A	3053	3003	4.13
6	A	3050	2999	6.29
7	A	3000	2950	7.30
8	A	2986	2937	7.81
9	A	2982	2933	11.44
10	A	2980	2931	23.75
11	A	1751	1722	140.85
12	A	1493	1468	18.03
13	A	1487	1463	7.32
14	A	1474	1450	3.56
15	A	1471	1447	0.64
16	A	1454	1430	9.70
17	A	1441	1417	11.18
18	A	1395	1372	3.59
19	A	1371	1349	4.12
20	A	1353	1331	44.67
21	A	1317	1295	2.42
22	A	1292	1271	0.86
23	A	1224	1203	51.31
24	A	1160	1141	2.12
25	A	1105	1087	0.96
26	A	1067	1049	24.12
27	A	990	973	1.74
28	A	948	933	1.31
29	A	917	902	10.41
30	A	913	898	14.51
31	A	885	870	4.67
32	A	706	695	5.58
33	A	578	569	0.26
34	A	509	501	6.15
35	A	478	470	3.86
36	A	324	319	1.36
37	A	269	265	1.35
38	A	251	247	0.20
39	A	232	228	0.15
40	A	208	205	0.36
41	A	134	132	0.34
42	A	47	46	2.64

Atom	x (Å)	y (Å)	z (Å)
O1	1.606	-0.895	-0.732
C2	0.831	-0.130	-0.167
H3	1.245	1.940	0.317
H4	2.394	0.758	1.022
H5	0.744	0.980	1.720
C6	1.336	0.944	0.789
H7	-0.795	-0.843	-1.309
C8	-0.686	-0.247	-0.385
H9	-0.952	1.692	-1.391
H10	-0.817	-2.037	0.885
H11	-1.334	1.721	0.354
H12	-1.209	-0.515	1.739
H13	-2.380	-1.221	0.596
H14	-2.460	0.954	-0.791
C15	-1.304	-1.053	0.779
C16	-1.391	1.108	-0.563

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2269	3.0439	2.5356	3.2051	2.4016	2.4701	2.4073	3.6976	3.1283	4.0825	3.7648	4.2136	4.4668	3.2823	3.6084
C2	1.2269		2.1655	2.1556	2.1914	1.5240	2.1111	1.5373	2.8281	2.7306	2.8956	2.8181	3.4755	3.5202	2.5106	2.5737
H3	3.0439	2.1655		1.7926	1.7726	1.1056	3.8146	3.0011	2.7946	4.5152	2.5893	3.7515	4.8174	3.9906	3.9585	2.9006
H4	2.5356	2.1556	1.7926		1.8057	1.0995	4.2627	3.5329	4.2304	4.2594	3.9085	3.8887	5.1856	5.1852	4.1253	4.1183
H5	3.2051	2.1914	1.7726	1.8057		1.1043	3.8566	2.8261	3.6151	3.4982	2.5956	2.4603	3.9835	4.0710	3.0360	3.1287
C6	2.4016	1.5240	1.1056	1.0995	1.1043		3.4839	2.6245	3.2481	3.6783	2.8149	3.0839	4.3048	4.1113	3.3104	3.0478
H7	2.4701	2.1111	3.8146	4.2627	3.8566	3.4839		1.1050	2.5410	2.4978	3.1032	3.0935	2.5066	2.5038	2.1591	2.1721
C8	2.4073	1.5373	3.0011	3.5329	2.8261	2.6245	1.1050		2.2006	2.1982	2.1997	2.2037	2.1857	2.1799	1.5443	1.5376
H9	3.6976	2.8281	2.7946	4.2304	3.6151	3.2481	2.5410	2.2006		4.3705	1.7869	3.8387	3.8038	1.7822	3.5166	1.1039
H10	3.1283	2.7306	4.5152	4.2594	3.4982	3.6783	2.4978	2.1982	4.3705		3.8300	1.7885	1.7867	3.8016	1.1028	3.5094
H11	4.0825	2.8956	2.5893	3.9085	2.5956	2.8149	3.1032	2.1997	1.7869	3.8300		2.6332	3.1311	1.7789	2.8064	1.1043
H12	3.7648	2.8181	3.7515	3.8887	2.4603	3.0839	3.0935	2.2037	3.8387	1.7885	2.6332		1.7816	3.1815	1.1048	2.8227
H13	4.2136	3.4755	4.8174	5.1856	3.9835	4.3048	2.5066	2.1857	3.8038	1.7867	3.1311	1.7816		2.5806	1.1039	2.7830
H14	4.4668	3.5202	3.9906	5.1852	4.0710	4.1113	2.5038	2.1799	1.7822	3.8016	1.7789	3.1815	2.5806		2.7977	1.1039
C15	3.2823	2.5106	3.9585	4.1253	3.0360	3.3104	2.1591	1.5443	3.5166	1.1028	2.8064	1.1048	1.1039	2.7977		2.5453
C16	3.6084	2.5737	2.9006	4.1183	3.1287	3.0478	2.1721	1.5376	1.1039	3.5094	1.1043	2.8227	2.7830	1.1039	2.5453

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.245	O1	C2	C8	120.715
C2	C6	H3	109.856	C2	C6	H4	109.437
C2	C6	H5	111.990	C2	C8	H7	104.882
C2	C8	C15	109.117	C2	C8	C16	113.656
H3	C6	H4	108.765	H3	C6	H5	106.672
H4	C6	H5	110.042	C6	C2	C8	118.030
H7	C8	C15	108.020	H7	C8	C16	109.477
C8	C15	H10	111.189	C8	C15	H12	111.502
C8	C15	H13	110.139	C8	C16	H9	111.791
C8	C16	H11	111.686	C8	C16	H14	110.147
H9	C16	H11	108.033	H9	C16	H14	107.658
H10	C15	H12	108.216	H10	C15	H13	108.122
H11	C16	H14	107.333	H12	C15	H13	107.533
C15	C8	C16	111.358

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)

using model chemistry: PBEPBEultrafine/6-31G*

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	O	-0.411
2	C	0.436
3	H	0.188
4	H	0.191
5	H	0.176
6	C	-0.580
7	H	0.168
8	C	-0.175
9	H	0.167
10	H	0.178
11	H	0.159
12	H	0.158
13	H	0.168
14	H	0.166
15	C	-0.493
16	C	-0.497

	x	y	z	Total
	-1.849	1.582	1.195	2.711
CHELPG
AIM
ESP

	x	y	z
x	9.184	-0.070	-0.025
y	-0.070	8.279	0.386
z	-0.025	0.386	7.591

<r²>	181.592
(<r²>)^1/2	13.476

All results from a given calculation for C5H10O (2-Butanone, 3-methyl-)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)