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	hartrees
Energy at 0K	-271.795484
Energy at 298.15K	-271.806369
HF Energy	-271.795484
Nuclear repulsion energy	245.519826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3036	9.18
2	A	3135	2997	19.68
3	A	3130	2993	34.35
4	A	3129	2991	49.96
5	A	3125	2988	0.32
6	A	3121	2984	9.65
7	A	3091	2955	2.05
8	A	3059	2924	5.84
9	A	3052	2918	14.05
10	A	3050	2916	23.90
11	A	1830	1750	191.65
12	A	1527	1460	19.95
13	A	1521	1454	6.32
14	A	1510	1444	3.75
15	A	1501	1435	3.18
16	A	1487	1421	8.85
17	A	1475	1410	13.80
18	A	1438	1375	3.18
19	A	1414	1352	6.52
20	A	1404	1343	44.78
21	A	1355	1295	1.38
22	A	1344	1285	1.13
23	A	1272	1216	43.87
24	A	1198	1146	2.01
25	A	1145	1095	1.32
26	A	1110	1062	18.87
27	A	1030	984	1.82
28	A	990	946	0.73
29	A	958	916	19.01
30	A	947	906	1.64
31	A	909	869	4.08
32	A	735	702	4.36
33	A	615	588	0.44
34	A	534	511	7.18
35	A	507	485	5.04
36	A	343	328	1.50
37	A	304	291	1.93
38	A	287	274	0.27
39	A	269	257	0.18
40	A	231	221	0.54
41	A	191	183	0.05
42	A	60	57	3.78

Atom	x (Å)	y (Å)	z (Å)
O1	1.582	-0.867	-0.745
C2	0.819	-0.129	-0.168
H3	1.239	1.897	0.354
H4	2.377	0.712	1.022
H5	0.746	0.913	1.723
C6	1.331	0.907	0.802
H7	-0.794	-0.821	-1.303
C8	-0.682	-0.243	-0.385
H9	-0.921	1.691	-1.362
H10	-0.822	-2.019	0.868
H11	-1.311	1.704	0.362
H12	-1.203	-0.514	1.716
H13	-2.362	-1.203	0.582
H14	-2.422	0.967	-0.786
C15	-1.299	-1.044	0.766
C16	-1.367	1.112	-0.552

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2083	2.9949	2.4995	3.1556	2.3673	2.4413	2.3759	3.6320	3.1158	4.0258	3.7334	4.1746	4.4046	3.2583	3.5569
C2	1.2083		2.1348	2.1336	2.1606	1.5091	2.0895	1.5202	2.7863	2.7087	2.8596	2.7906	3.4395	3.4763	2.4892	2.5425
H3	2.9949	2.1348		1.7737	1.7562	1.0912	3.7773	2.9695	2.7667	4.4552	2.5576	3.6927	4.7569	3.9456	3.9071	2.8690
H4	2.4995	2.1336	1.7737		1.7858	1.0864	4.2199	3.4993	4.1855	4.2084	3.8753	3.8470	5.1292	5.1342	4.0815	4.0809
H5	3.1556	2.1606	1.7562	1.7858		1.0902	3.8122	2.7960	3.5914	3.4331	2.5899	2.4163	3.9289	4.0413	2.9882	3.1114
C6	2.3673	1.5091	1.0912	1.0864	1.0902		3.4540	2.6040	3.2201	3.6327	2.7942	3.0454	4.2580	4.0752	3.2745	3.0256
H7	2.4413	2.0895	3.7773	4.2199	3.8122	3.4540		1.0905	2.5154	2.4796	3.0681	3.0617	2.4813	2.4727	2.1417	2.1508
C8	2.3759	1.5202	2.9695	3.4993	2.7960	2.6040	1.0905		2.1797	2.1776	2.1781	2.1814	2.1628	2.1573	1.5324	1.5274
H9	3.6320	2.7863	2.7667	4.1855	3.5914	3.2201	2.5154	2.1797		4.3291	1.7677	3.7965	3.7716	1.7626	3.4860	1.0904
H10	3.1158	2.7087	4.4552	4.2084	3.4331	3.6327	2.4796	2.1776	4.3291		3.7882	1.7683	1.7655	3.7697	1.0895	3.4804
H11	4.0258	2.8596	2.5576	3.8753	2.5899	2.7942	3.0681	2.1781	1.7677	3.7882		2.6006	3.0982	1.7592	2.7775	1.0911
H12	3.7334	2.7906	3.6927	3.8470	2.4163	3.0454	3.0617	2.1814	3.7965	1.7683	2.6006		1.7609	3.1526	1.0915	2.7956
H13	4.1746	3.4395	4.7569	5.1292	3.9289	4.2580	2.4813	2.1628	3.7716	1.7655	3.0982	1.7609		2.5660	1.0900	2.7628
H14	4.4046	3.4763	3.9456	5.1342	4.0413	4.0752	2.4727	2.1573	1.7626	3.7697	1.7592	3.1526	2.5660		2.7779	1.0900
C15	3.2583	2.4892	3.9071	4.0815	2.9882	3.2745	2.1417	1.5324	3.4860	1.0895	2.7775	1.0915	1.0900	2.7779		2.5282
C16	3.5569	2.5425	2.8690	4.0809	3.1114	3.0256	2.1508	1.5274	1.0904	3.4804	1.0911	2.7956	2.7628	1.0900	2.5282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.782	O1	C2	C8	120.666
C2	C6	H3	109.305	C2	C6	H4	109.495
C2	C6	H5	111.429	C2	C8	H7	105.135
C2	C8	C15	109.257	C2	C8	C16	113.075
H3	C6	H4	109.075	H3	C6	H5	107.228
H4	C6	H5	110.252	C6	C2	C8	118.540
H7	C8	C15	108.301	H7	C8	C16	109.353
C8	C15	H10	111.183	C8	C15	H12	111.364
C8	C15	H13	109.980	C8	C16	H9	111.656
C8	C16	H11	111.490	C8	C16	H14	109.888
H9	C16	H11	108.256	H9	C16	H14	107.870
H10	C15	H12	108.341	H10	C15	H13	108.204
H11	C16	H14	107.521	H12	C15	H13	107.644
C15	C8	C16	111.434

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.278
2	C	0.213
3	H	0.099
4	H	0.113
5	H	0.100
6	C	-0.290
7	H	0.110
8	C	-0.069
9	H	0.109
10	H	0.109
11	H	0.091
12	H	0.090
13	H	0.098
14	H	0.102
15	C	-0.291
16	C	-0.307

	x	y	z	Total
	-2.006	1.698	1.306	2.935
CHELPG
AIM
ESP

	x	y	z
x	9.861	-0.062	-0.030
y	-0.062	9.080	0.318
z	-0.030	0.318	8.426

<r²>	178.524
(<r²>)^1/2	13.361

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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