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	hartrees
Energy at 0K	-271.431852
Energy at 298.15K	-271.442200
Nuclear repulsion energy	242.778365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3083	7.52
2	A	3060	3043	16.40
3	A	3051	3034	28.92
4	A	3049	3031	1.48
5	A	3048	3031	41.75
6	A	3043	3026	3.69
7	A	2989	2971	6.51
8	A	2975	2958	4.06
9	A	2967	2950	16.12
10	A	2965	2948	24.41
11	A	1741	1731	148.94
12	A	1434	1425	18.26
13	A	1425	1417	7.80
14	A	1412	1404	2.47
15	A	1408	1400	0.84
16	A	1391	1383	9.01
17	A	1380	1372	11.45
18	A	1346	1338	4.19
19	A	1324	1317	4.15
20	A	1308	1300	52.36
21	A	1287	1279	2.12
22	A	1264	1257	1.95
23	A	1208	1201	40.17
24	A	1136	1129	2.32
25	A	1098	1091	0.68
26	A	1045	1039	23.25
27	A	972	966	0.94
28	A	927	921	1.55
29	A	901	895	16.05
30	A	894	888	4.32
31	A	881	876	5.20
32	A	706	702	6.36
33	A	573	570	0.30
34	A	510	507	6.54
35	A	472	469	3.56
36	A	322	320	1.11
37	A	268	266	1.39
38	A	248	247	0.31
39	A	233	232	0.11
40	A	206	205	0.25
41	A	142	141	0.31
42	A	42	42	2.48

Atom	x (Å)	y (Å)	z (Å)
O1	1.604	-0.887	-0.740
C2	0.831	-0.129	-0.166
H3	1.233	1.939	0.332
H4	2.405	0.755	1.016
H5	0.749	0.959	1.736
C6	1.338	0.935	0.796
H7	-0.787	-0.846	-1.311
C8	-0.687	-0.245	-0.382
H9	-0.948	1.694	-1.395
H10	-0.808	-2.036	0.893
H11	-1.341	1.725	0.356
H12	-1.221	-0.508	1.742
H13	-2.382	-1.232	0.589
H14	-2.464	0.953	-0.799
C15	-1.304	-1.052	0.778
C16	-1.391	1.107	-0.564

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2257	3.0456	2.5351	3.2050	2.3986	2.4587	2.4058	3.6887	3.1312	4.0871	3.7806	4.2162	4.4653	3.2845	3.6025
C2	1.2257		2.1644	2.1579	2.1926	1.5212	2.1080	1.5377	2.8284	2.7287	2.9037	2.8285	3.4804	3.5255	2.5103	2.5737
H3	3.0456	2.1644		1.8014	1.7790	1.1107	3.8119	2.9939	2.7918	4.5034	2.5830	3.7419	4.8153	3.9891	3.9469	2.8940
H4	2.5351	2.1579	1.8014		1.8169	1.1046	4.2626	3.5378	4.2354	4.2580	3.9260	3.9085	5.2008	5.2001	4.1327	4.1268
H5	3.2050	2.1926	1.7790	1.8169		1.1093	3.8599	2.8281	3.6358	3.4796	2.6191	2.4570	3.9900	4.0922	3.0294	3.1449
C6	2.3986	1.5212	1.1107	1.1046	1.1093		3.4821	2.6230	3.2556	3.6666	2.8276	3.0871	4.3102	4.1225	3.3057	3.0535
H7	2.4587	2.1080	3.8119	4.2626	3.8599	3.4821		1.1103	2.5464	2.5049	3.1138	3.1025	2.5109	2.5117	2.1615	2.1760
C8	2.4058	1.5377	2.9939	3.5378	2.8281	2.6230	1.1103		2.2035	2.2019	2.2038	2.2068	2.1892	2.1835	1.5419	1.5356
H9	3.6887	2.8284	2.7918	4.2354	3.6358	3.2556	2.5464	2.2035		4.3783	1.7949	3.8428	3.8153	1.7895	3.5197	1.1091
H10	3.1312	2.7287	4.5034	4.2580	3.4796	3.6666	2.5049	2.2019	4.3783		3.8368	1.7968	1.7937	3.8131	1.1082	3.5135
H11	4.0871	2.9037	2.5830	3.9260	2.6191	2.8276	3.1138	2.2038	1.7949	3.8368		2.6312	3.1435	1.7861	2.8091	1.1099
H12	3.7806	2.8285	3.7419	3.9085	2.4570	3.0871	3.1025	2.2068	3.8428	1.7968	2.6312		1.7889	3.1837	1.1105	2.8212
H13	4.2162	3.4804	4.8153	5.2008	3.9900	4.3102	2.5109	2.1892	3.8153	1.7937	3.1435	1.7889		2.5900	1.1093	2.7903
H14	4.4653	3.5255	3.9891	5.2001	4.0922	4.1225	2.5117	2.1835	1.7895	3.8131	1.7861	3.1837	2.5900		2.8020	1.1092
C15	3.2845	2.5103	3.9469	4.1327	3.0294	3.3057	2.1615	1.5419	3.5197	1.1082	2.8091	1.1105	1.1093	2.8020		2.5438
C16	3.6025	2.5737	2.8940	4.1268	3.1449	3.0535	2.1760	1.5356	1.1091	3.5135	1.1099	2.8212	2.7903	1.1092	2.5438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.286	O1	C2	C8	120.637
C2	C6	H3	109.656	C2	C6	H4	109.509
C2	C6	H5	111.968	C2	C8	H7	104.354
C2	C8	C15	109.200	C2	C8	C16	113.744
H3	C6	H4	108.807	H3	C6	H5	106.514
H4	C6	H5	110.301	C6	C2	C8	118.069
H7	C8	C15	108.066	H7	C8	C16	109.610
C8	C15	H10	111.323	C8	C15	H12	111.576
C8	C15	H13	110.256	C8	C16	H9	111.839
C8	C16	H11	111.822	C8	C16	H14	110.256
H9	C16	H11	107.976	H9	C16	H14	107.543
H10	C15	H12	108.162	H10	C15	H13	107.970
H11	C16	H14	107.193	H12	C15	H13	107.396
C15	C8	C16	111.496

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

using model chemistry: PBEPBE/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	O	-0.183
2	C	0.018
3	H	0.062
4	H	0.046
5	H	0.048
6	C	-0.037
7	H	0.014
8	C	-0.131
9	H	0.037
10	H	0.043
11	H	0.030
12	H	0.031
13	H	0.036
14	H	0.035
15	C	-0.024
16	C	-0.026

	x	y	z	Total
	-1.754	1.511	1.156	2.588
CHELPG
AIM
ESP

	x	y	z
x	9.746	0.037	0.067
y	0.037	8.843	0.372
z	0.067	0.372	8.130

<r²>	181.877
(<r²>)^1/2	13.486

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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