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	hartrees
Energy at 0K	-271.611957
Energy at 298.15K	-271.622340
HF Energy	-271.611957
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3055	15.11
2	A	3077	3016	28.45
3	A	3068	3008	68.34
4	A	3065	3005	44.03
5	A	3062	3002	3.05
6	A	3059	2999	5.37
7	A	3014	2955	7.59
8	A	2997	2938	10.05
9	A	2991	2932	16.23
10	A	2988	2930	30.55
11	A	1753	1719	148.39
12	A	1514	1484	15.21
13	A	1506	1477	5.16
14	A	1495	1465	2.96
15	A	1492	1463	0.94
16	A	1475	1446	8.07
17	A	1465	1436	10.35
18	A	1414	1386	1.99
19	A	1390	1363	2.26
20	A	1375	1348	34.80
21	A	1334	1308	3.42
22	A	1312	1286	0.93
23	A	1231	1206	54.78
24	A	1173	1150	2.46
25	A	1109	1088	1.77
26	A	1083	1061	21.52
27	A	998	978	1.98
28	A	958	939	0.76
29	A	925	907	3.25
30	A	921	903	25.49
31	A	882	865	4.03
32	A	704	690	4.86
33	A	585	574	0.25
34	A	513	503	6.12
35	A	482	473	3.85
36	A	330	323	1.27
37	A	274	269	1.56
38	A	250	245	0.27
39	A	234	230	0.16
40	A	207	203	0.28
41	A	137	134	0.19
42	A	36	36	2.79

Atom	x (Å)	y (Å)	z (Å)
O1	1.609	-0.887	-0.734
C2	0.831	-0.131	-0.168
H3	1.245	1.932	0.321
H4	2.377	0.754	1.046
H5	0.720	0.978	1.713
C6	1.327	0.942	0.797
H7	-0.797	-0.844	-1.307
C8	-0.685	-0.251	-0.388
H9	-0.939	1.688	-1.386
H10	-0.809	-2.028	0.894
H11	-1.337	1.712	0.350
H12	-1.214	-0.506	1.731
H13	-2.372	-1.228	0.593
H14	-2.450	0.953	-0.804
C15	-1.302	-1.053	0.780
C16	-1.387	1.107	-0.567

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2237	3.0319	2.5403	3.2028	2.4014	2.4745	2.4060	3.6815	3.1304	4.0756	3.7675	4.2108	4.4575	3.2861	3.6030
C2	1.2237		2.1603	2.1560	2.1867	1.5255	2.1115	1.5365	2.8157	2.7229	2.8923	2.8162	3.4703	3.5136	2.5100	2.5713
H3	3.0319	2.1603		1.7870	1.7674	1.1015	3.8121	2.9987	2.7833	4.4972	2.5914	3.7390	4.8105	3.9849	3.9507	2.8981
H4	2.5403	2.1560	1.7870		1.7999	1.0956	4.2628	3.5273	4.2174	4.2320	3.8978	3.8668	5.1659	5.1733	4.1077	4.1103
H5	3.2028	2.1867	1.7674	1.7999		1.0998	3.8401	2.8103	3.5867	3.4699	2.5745	2.4379	3.9598	4.0481	3.0139	3.1074
C6	2.4014	1.5255	1.1015	1.0956	1.0998		3.4825	2.6212	3.2337	3.6586	2.8084	3.0700	4.2927	4.1020	3.2998	3.0416
H7	2.4745	2.1115	3.8121	4.2628	3.8401	3.4825		1.1002	2.5380	2.4993	3.0941	3.0854	2.4977	2.4930	2.1575	2.1686
C8	2.4060	1.5365	2.9987	3.5273	2.8103	2.6212	1.1002		2.1958	2.1946	2.1960	2.1989	2.1825	2.1766	1.5453	1.5387
H9	3.6815	2.8157	2.7833	4.2174	3.5867	3.2337	2.5380	2.1958		4.3618	1.7812	3.8221	3.8043	1.7782	3.5123	1.1000
H10	3.1304	2.7229	4.4972	4.2320	3.4699	3.6586	2.4993	2.1946	4.3618		3.8159	1.7831	1.7820	3.8029	1.0989	3.5062
H11	4.0756	2.8923	2.5914	3.8978	2.5745	2.8084	3.0941	2.1960	1.7812	3.8159		2.6161	3.1261	1.7742	2.7982	1.1000
H12	3.7675	2.8162	3.7390	3.8668	2.4379	3.0700	3.0854	2.1989	3.8221	1.7831	2.6161		1.7766	3.1755	1.1005	2.8129
H13	4.2108	3.4703	4.8105	5.1659	3.9598	4.2927	2.4977	2.1825	3.8043	1.7820	3.1261	1.7766		2.5908	1.1000	2.7864
H14	4.4575	3.5136	3.9849	5.1733	4.0481	4.1020	2.4930	2.1766	1.7782	3.8029	1.7742	3.1755	2.5908		2.8015	1.0999
C15	3.2861	2.5100	3.9507	4.1077	3.0139	3.2998	2.1575	1.5453	3.5123	1.0989	2.7982	1.1005	1.1000	2.8015		2.5463
C16	3.6030	2.5713	2.8981	4.1103	3.1074	3.0416	2.1686	1.5387	1.1000	3.5062	1.1000	2.8129	2.7864	1.0999	2.5463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.017	O1	C2	C8	120.788
C2	C6	H3	109.728	C2	C6	H4	109.510
C2	C6	H5	111.819	C2	C8	H7	105.071
C2	C8	C15	109.302	C2	C8	C16	113.518
H3	C6	H4	108.786	H3	C6	H5	106.903
H4	C6	H5	110.021	C6	C2	C8	118.158
H7	C8	C15	107.979	H7	C8	C16	109.219
C8	C15	H10	111.186	C8	C15	H12	111.343
C8	C15	H13	110.128	C8	C16	H9	111.658
C8	C16	H11	111.581	C8	C16	H14	110.152
H9	C16	H11	108.091	H9	C16	H14	107.755
H10	C15	H12	108.272	H10	C15	H13	108.174
H11	C16	H14	107.429	H12	C15	H13	107.609
C15	C8	C16	111.428

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

using model chemistry: B97D3/6-31G*

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	-0.429
2	C	0.446
3	H	0.179
4	H	0.183
5	H	0.168
6	C	-0.551
7	H	0.159
8	C	-0.159
9	H	0.158
10	H	0.169
11	H	0.151
12	H	0.149
13	H	0.159
14	H	0.157
15	C	-0.468
16	C	-0.470

	x	y	z	Total
	-1.900	1.596	1.221	2.765
CHELPG
AIM
ESP

	x	y	z
x	9.113	-0.078	-0.033
y	-0.078	8.211	0.381
z	-0.033	0.381	7.552

<r²>	181.116
(<r²>)^1/2	13.458

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

using model chemistry: B97D3/6-31G*

States and conformations

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