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	hartrees
Energy at 0K	-271.715569
Energy at 298.15K	-271.725974
HF Energy	-271.715569
Nuclear repulsion energy	244.118731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	3056	13.70
2	A	3059	3016	27.50
3	A	3052	3009	60.90
4	A	3049	3006	17.09
5	A	3048	3005	29.16
6	A	3043	3000	3.41
7	A	3002	2960	5.05
8	A	2988	2946	7.26
9	A	2980	2938	17.78
10	A	2977	2936	29.63
11	A	1726	1702	169.66
12	A	1485	1464	16.11
13	A	1477	1456	5.71
14	A	1465	1445	3.10
15	A	1462	1442	0.59
16	A	1446	1426	7.53
17	A	1434	1414	12.45
18	A	1388	1369	2.54
19	A	1365	1346	2.97
20	A	1349	1330	36.94
21	A	1320	1301	3.18
22	A	1297	1279	1.20
23	A	1219	1201	50.56
24	A	1160	1144	1.94
25	A	1098	1082	1.74
26	A	1071	1056	19.41
27	A	985	971	1.46
28	A	948	935	0.55
29	A	915	902	1.23
30	A	910	897	28.70
31	A	874	862	3.91
32	A	699	690	5.24
33	A	587	579	0.32
34	A	513	506	5.84
35	A	483	476	3.99
36	A	329	324	1.16
37	A	272	268	1.80
38	A	246	242	0.22
39	A	232	228	0.13
40	A	205	202	0.29
41	A	133	132	0.07
42	A	38	37	3.19

Atom	x (Å)	y (Å)	z (Å)
O1	1.602	-0.875	-0.741
C2	0.828	-0.130	-0.168
H3	1.257	1.915	0.328
H4	2.367	0.731	1.059
H5	0.711	0.969	1.707
C6	1.325	0.928	0.802
H7	-0.792	-0.836	-1.304
C8	-0.683	-0.248	-0.386
H9	-0.934	1.688	-1.374
H10	-0.807	-2.022	0.888
H11	-1.339	1.705	0.352
H12	-1.211	-0.509	1.724
H13	-2.363	-1.225	0.588
H14	-2.440	0.951	-0.805
C15	-1.298	-1.051	0.776
C16	-1.383	1.106	-0.563

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2171	3.0071	2.5303	3.1917	2.3893	2.4597	2.3956	3.6606	3.1261	4.0619	3.7582	4.1962	4.4354	3.2775	3.5867
C2	1.2171		2.1472	2.1476	2.1767	1.5191	2.1011	1.5314	2.8048	2.7146	2.8871	2.8076	3.4574	3.5008	2.5021	2.5640
H3	3.0071	2.1472		1.7797	1.7594	1.0967	3.7981	2.9912	2.7833	4.4801	2.6039	3.7302	4.7984	3.9841	3.9400	2.9009
H4	2.5303	2.1476	1.7797		1.7938	1.0906	4.2443	3.5135	4.2105	4.2050	3.8958	3.8449	5.1395	5.1597	4.0849	4.1024
H5	3.1917	2.1767	1.7594	1.7938		1.0946	3.8189	2.7940	3.5665	3.4531	2.5653	2.4251	3.9389	4.0300	2.9977	3.0917
C6	2.3893	1.5191	1.0967	1.0906	1.0946		3.4684	2.6128	3.2275	3.6413	2.8111	3.0577	4.2758	4.0935	3.2864	3.0379
H7	2.4597	2.1011	3.7981	4.2443	3.8189	3.4684		1.0953	2.5290	2.4917	3.0820	3.0735	2.4892	2.4814	2.1507	2.1606
C8	2.3956	1.5314	2.9912	3.5135	2.7940	2.6128	1.0953		2.1878	2.1878	2.1886	2.1906	2.1739	2.1680	1.5407	1.5342
H9	3.6606	2.8048	2.7833	4.2105	3.5665	3.2275	2.5290	2.1878		4.3471	1.7733	3.8078	3.7915	1.7701	3.5010	1.0949
H10	3.1261	2.7146	4.4801	4.2050	3.4531	3.6413	2.4917	2.1878	4.3471		3.8031	1.7755	1.7737	3.7911	1.0939	3.4957
H11	4.0619	2.8871	2.6039	3.8958	2.5653	2.8111	3.0820	2.1886	1.7733	3.8031		2.6075	3.1128	1.7663	2.7891	1.0950
H12	3.7582	2.8076	3.7302	3.8449	2.4251	3.0577	3.0735	2.1906	3.8078	1.7755	2.6075		1.7684	3.1678	1.0955	2.8044
H13	4.1962	3.4574	4.7984	5.1395	3.9389	4.2758	2.4892	2.1739	3.7915	1.7737	3.1128	1.7684		2.5850	1.0950	2.7778
H14	4.4354	3.5008	3.9841	5.1597	4.0300	4.0935	2.4814	2.1680	1.7701	3.7911	1.7663	3.1678	2.5850		2.7950	1.0949
C15	3.2775	2.5021	3.9400	4.0849	2.9977	3.2864	2.1507	1.5407	3.5010	1.0939	2.7891	1.0955	1.0950	2.7950		2.5400
C16	3.5867	2.5640	2.9009	4.1024	3.0917	3.0379	2.1606	1.5342	1.0949	3.4957	1.0950	2.8044	2.7778	1.0949	2.5400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.891	O1	C2	C8	120.747
C2	C6	H3	109.541	C2	C6	H4	109.528
C2	C6	H5	111.635	C2	C8	H7	104.921
C2	C8	C15	109.248	C2	C8	C16	113.576
H3	C6	H4	108.924	H3	C6	H5	106.970
H4	C6	H5	110.176	C6	C2	C8	118.322
H7	C8	C15	108.046	H7	C8	C16	109.228
C8	C15	H10	111.228	C8	C15	H12	111.281
C8	C15	H13	110.036	C8	C16	H9	111.645
C8	C16	H11	111.581	C8	C16	H14	110.048
H9	C16	H11	108.147	H9	C16	H14	107.783
H10	C15	H12	108.336	H10	C15	H13	108.198
H11	C16	H14	107.467	H12	C15	H13	107.636
C15	C8	C16	111.487

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

using model chemistry: B97D3/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	-0.265
2	C	0.199
3	H	0.092
4	H	0.101
5	H	0.086
6	C	-0.259
7	H	0.071
8	C	-0.005
9	H	0.088
10	H	0.095
11	H	0.076
12	H	0.077
13	H	0.084
14	H	0.085
15	C	-0.260
16	C	-0.265

	x	y	z	Total
	-1.940	1.610	1.257	2.817
CHELPG
AIM
ESP

	x	y	z
x	10.421	0.009	0.029
y	0.009	9.490	0.345
z	0.029	0.345	8.754

<r²>	180.479
(<r²>)^1/2	13.434

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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