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	hartrees
Energy at 0K	-271.454127
Energy at 298.15K
HF Energy	-271.454127
Nuclear repulsion energy	244.603116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3027	17.93
2	A	3165	3008	3.46
3	A	3156	2999	23.74
4	A	3154	2998	15.20
5	A	3152	2995	48.04
6	A	3146	2990	3.14
7	A	3101	2947	3.92
8	A	3087	2934	2.42
9	A	3072	2919	15.11
10	A	3069	2917	22.34
11	A	1846	1754	167.63
12	A	1539	1463	23.43
13	A	1532	1455	9.90
14	A	1521	1445	6.33
15	A	1514	1438	0.24
16	A	1500	1425	5.75
17	A	1498	1424	3.25
18	A	1443	1372	3.95
19	A	1422	1351	6.05
20	A	1405	1336	42.29
21	A	1367	1299	0.40
22	A	1347	1280	1.67
23	A	1279	1215	55.52
24	A	1201	1142	1.58
25	A	1146	1089	0.08
26	A	1092	1037	30.42
27	A	1024	973	2.42
28	A	980	931	2.13
29	A	975	927	20.85
30	A	943	896	1.35
31	A	922	876	5.00
32	A	730	694	3.46
33	A	624	593	0.03
34	A	533	506	5.94
35	A	492	468	6.48
36	A	332	316	1.96
37	A	276	262	1.35
38	A	247	235	0.33
39	A	235	223	0.13
40	A	198	189	0.24
41	A	73	69	2.02
42	A	112i	106i	2.25

Atom	x (Å)	y (Å)	z (Å)
O1	1.601	-0.251	-1.113
C2	0.815	-0.043	-0.212
H3	1.945	1.168	1.140
H4	1.967	-0.551	1.517
H5	0.530	0.422	1.922
C6	1.322	0.269	1.184
H7	-0.797	-0.307	-1.519
C8	-0.687	-0.091	-0.451
H9	-0.893	2.066	-0.728
H10	-0.880	-2.192	0.116
H11	-1.265	1.516	0.917
H12	-1.237	-1.058	1.433
H13	-2.402	-1.286	0.124
H14	-2.411	1.219	-0.394
C15	-1.332	-1.223	0.354
C16	-1.345	1.257	-0.145

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2132	2.6844	2.6724	3.2873	2.3714	2.4333	2.3878	3.4258	3.3820	3.9316	3.8973	4.3153	4.3329	3.4205	3.4481
C2	1.2132		2.1384	2.1394	2.2025	1.5180	2.0923	1.5220	2.7628	2.7569	2.8345	2.8193	3.4646	3.4691	2.5145	2.5220
H3	2.6844	2.1384		1.7595	1.7801	1.0951	4.0951	3.3235	3.5144	4.5078	3.2368	3.8943	5.0938	4.6190	4.1322	3.5333
H4	2.6724	2.1394	1.7595		1.7814	1.0948	4.1139	3.3363	4.4800	3.5729	3.8834	3.2453	4.6443	5.0948	3.5626	4.1233
H5	3.2873	2.2025	1.7801	1.7814		1.0926	3.7597	2.7154	3.4280	3.4758	2.3305	2.3562	3.8398	3.8278	2.9382	2.9130
C6	2.3714	1.5180	1.0951	1.0948	1.0926		3.4830	2.6151	3.4342	3.4705	2.8846	2.8930	4.1718	4.1630	3.1556	3.1394
H7	2.4333	2.0923	4.0951	4.1139	3.7597	3.4830		1.0961	2.5040	2.4972	3.0790	3.0781	2.4962	2.4899	2.1524	2.1531
C8	2.3878	1.5220	3.3235	3.3363	2.7154	2.6151	1.0961		2.1850	2.1848	2.1880	2.1874	2.1668	2.1658	1.5308	1.5307
H9	3.4258	2.7628	3.5144	4.4800	3.4280	3.4342	2.5040	2.1850		4.3416	1.7741	3.8145	3.7734	1.7707	3.4906	1.0953
H10	3.3820	2.7569	4.5078	3.5729	3.4758	3.4705	2.4972	2.1848	4.3416		3.8134	1.7743	1.7711	3.7736	1.0953	3.4902
H11	3.9316	2.8345	3.2368	3.8834	2.3305	2.8846	3.0790	2.1880	1.7741	3.8134		2.6254	3.1259	1.7668	2.7975	1.0961
H12	3.8973	2.8193	3.8943	3.2453	2.3562	2.8930	3.0781	2.1874	3.8145	1.7743	2.6254		1.7671	3.1467	1.0963	2.8037
H13	4.3153	3.4646	5.0938	4.6443	3.8398	4.1718	2.4962	2.1668	3.7734	1.7711	3.1259	1.7671		2.5575	1.0957	2.7665
H14	4.3329	3.4691	4.6190	5.0948	3.8278	4.1630	2.4899	2.1658	1.7707	3.7736	1.7668	3.1467	2.5575		2.7725	1.0957
C15	3.4205	2.5145	4.1322	3.5626	2.9382	3.1556	2.1524	1.5308	3.4906	1.0953	2.7975	1.0963	1.0957	2.7725		2.5297
C16	3.4481	2.5220	3.5333	4.1233	2.9130	3.1394	2.1531	1.5307	1.0953	3.4902	1.0961	2.8037	2.7665	1.0957	2.5297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.106	O1	C2	C8	121.206
C2	C6	H3	108.763	C2	C6	H4	108.859
C2	C6	H5	114.074	C2	C8	H7	104.936
C2	C8	C15	110.905	C2	C8	C16	111.412
H3	C6	H4	106.928	H3	C6	H5	108.919
H4	C6	H5	109.058	C6	C2	C8	118.688
H7	C8	C15	108.918	H7	C8	C16	108.983
C8	C15	H10	111.521	C8	C15	H12	111.671
C8	C15	H13	110.062	C8	C16	H9	111.548
C8	C16	H11	111.739	C8	C16	H14	109.996
H9	C16	H11	108.109	H9	C16	H14	107.843
H10	C15	H12	108.110	H10	C15	H13	107.866
H11	C16	H14	107.435	H12	C15	H13	107.443
C15	C8	C16	111.439

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

using model chemistry: PBE1PBE/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	-0.443
2	C	0.465
3	H	0.212
4	H	0.212
5	H	0.178
6	C	-0.613
7	H	0.193
8	C	-0.231
9	H	0.188
10	H	0.189
11	H	0.173
12	H	0.173
13	H	0.184
14	H	0.184
15	C	-0.531
16	C	-0.531

	x	y	z	Total
	-1.864	0.458	1.999	2.771
CHELPG
AIM
ESP

	x	y	z
x	8.781	-0.020	-0.080
y	-0.020	7.406	0.138
z	-0.080	0.138	7.898

<r²>	179.336
(<r²>)^1/2	13.392

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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