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	hartrees
Energy at 0K	-271.700046
Energy at 298.15K
HF Energy	-271.700046
Nuclear repulsion energy	239.031467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	2999	31.13
2	A₁	3083	2925	1.99
3	A₁	3062	2904	27.48
4	A₁	1860	1764	117.32
5	A₁	1527	1448	8.13
6	A₁	1496	1419	12.95
7	A₁	1452	1378	14.61
8	A₁	1390	1318	4.67
9	A₁	1137	1079	1.94
10	A₁	1044	991	2.47
11	A₁	798	757	1.65
12	A₁	417	395	0.42
13	A₁	202	192	0.58
14	A₂	3169	3006	0.00
15	A₂	3088	2929	0.00
16	A₂	1532	1453	0.00
17	A₂	1287	1221	0.00
18	A₂	1026	973	0.00
19	A₂	721	684	0.00
20	A₂	218	207	0.00
21	A₂	43i	41i	0.00
22	B₁	3169	3006	42.85
23	B₁	3098	2938	21.47
24	B₁	1533	1454	14.65
25	B₁	1336	1267	0.94
26	B₁	1160	1101	0.11
27	B₁	840	797	12.35
28	B₁	468	444	0.05
29	B₁	197	187	0.33
30	B₁	71	67	0.24
31	B₂	3161	2999	14.75
32	B₂	3083	2924	43.02
33	B₂	3053	2896	11.54
34	B₂	1527	1448	12.61
35	B₂	1484	1407	2.55
36	B₂	1453	1378	0.14
37	B₂	1425	1352	38.14
38	B₂	1160	1101	64.76
39	B₂	1036	983	8.70
40	B₂	988	937	18.13
41	B₂	634	601	4.45
42	B₂	316	300	13.77

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.284
C2	0.000	0.000	0.074
C3	0.000	1.292	-0.735
C4	0.000	-1.292	-0.735
C5	0.000	2.545	0.132
C6	0.000	-2.545	0.132
H7	0.874	1.275	-1.402
H8	-0.874	1.275	-1.402
H9	-0.874	-1.275	-1.402
H10	0.874	-1.275	-1.402
H11	0.000	3.444	-0.492
H12	-0.882	2.570	0.779
H13	0.882	2.570	0.779
H14	0.000	-3.444	-0.492
H15	0.882	-2.570	0.779
H16	-0.882	-2.570	0.779

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2101	2.3969	2.3969	2.7931	2.7931	3.0983	3.0983	3.0983	3.0983	3.8745	2.7634	2.7634	3.8745	2.7634	2.7634
C2	1.2101		1.5241	1.5241	2.5454	2.5454	2.1366	2.1366	2.1366	2.1366	3.4898	2.8069	2.8069	3.4898	2.8069	2.8069
C3	2.3969	1.5241		2.5833	1.5241	3.9332	1.0988	1.0988	2.7920	2.7920	2.1657	2.1688	2.1688	4.7415	4.2405	4.2405
C4	2.3969	1.5241	2.5833		3.9332	1.5241	2.7920	2.7920	1.0988	1.0988	4.7415	4.2405	4.2405	2.1657	2.1688	2.1688
C5	2.7931	2.5454	1.5241	3.9332		5.0894	2.1743	2.1743	4.2079	4.2079	1.0944	1.0935	1.0935	6.0207	5.2301	5.2301
C6	2.7931	2.5454	3.9332	1.5241	5.0894		4.2079	4.2079	2.1743	2.1743	6.0207	5.2301	5.2301	1.0944	1.0935	1.0935
H7	3.0983	2.1366	1.0988	2.7920	2.1743	4.2079		1.7472	3.0913	2.5501	2.5086	3.0840	2.5359	4.8843	4.4202	4.7559
H8	3.0983	2.1366	1.0988	2.7920	2.1743	4.2079	1.7472		2.5501	3.0913	2.5086	2.5359	3.0840	4.8843	4.7559	4.4202
H9	3.0983	2.1366	2.7920	1.0988	4.2079	2.1743	3.0913	2.5501		1.7472	4.8843	4.4202	4.7559	2.5086	3.0840	2.5359
H10	3.0983	2.1366	2.7920	1.0988	4.2079	2.1743	2.5501	3.0913	1.7472		4.8843	4.7559	4.4202	2.5086	2.5359	3.0840
H11	3.8745	3.4898	2.1657	4.7415	1.0944	6.0207	2.5086	2.5086	4.8843	4.8843		1.7763	1.7763	6.8872	6.2092	6.2092
H12	2.7634	2.8069	2.1688	4.2405	1.0935	5.2301	3.0840	2.5359	4.4202	4.7559	1.7763		1.7630	6.2092	5.4338	5.1399
H13	2.7634	2.8069	2.1688	4.2405	1.0935	5.2301	2.5359	3.0840	4.7559	4.4202	1.7763	1.7630		6.2092	5.1399	5.4338
H14	3.8745	3.4898	4.7415	2.1657	6.0207	1.0944	4.8843	4.8843	2.5086	2.5086	6.8872	6.2092	6.2092		1.7763	1.7763
H15	2.7634	2.8069	4.2405	2.1688	5.2301	1.0935	4.4202	4.7559	3.0840	2.5359	6.2092	5.4338	5.1399	1.7763		1.7630
H16	2.7634	2.8069	4.2405	2.1688	5.2301	1.0935	4.7559	4.4202	2.5359	3.0840	6.2092	5.1399	5.4338	1.7763	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.061	O1	C2	C4	122.061
C2	C3	C5	113.238	C2	C3	H7	108.001
C2	C3	H8	108.001	C2	C4	C6	113.238
C2	C4	H9	108.001	C2	C4	H10	108.001
C3	C2	C4	115.879	C3	C5	H11	110.520
C3	C5	H12	110.829	C3	C5	H13	110.829
C4	C6	H14	110.520	C4	C6	H15	110.829
C4	C6	H16	110.829	C5	C3	H7	110.951
C5	C3	H8	110.951	C6	C4	H9	110.951
C6	C4	H10	110.951	H7	C3	H8	105.329
H9	C4	H10	105.329	H11	C5	H12	108.559
H11	C5	H13	108.559	H12	C5	H13	107.446
H14	C6	H15	108.559	H14	C6	H16	108.559
H15	C6	H16	107.446

All results from a given calculation for C₅H₁₀O (3-Pentanone)

using model chemistry: wB97X-D/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	-0.447
2	C	0.462
3	C	-0.400
4	C	-0.400
5	C	-0.489
6	C	-0.489
7	H	0.179
8	H	0.179
9	H	0.179
10	H	0.179
11	H	0.161
12	H	0.181
13	H	0.181
14	H	0.161
15	H	0.181
16	H	0.181

<r²>	214.603
(<r²>)^1/2	14.649

All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (3-Pentanone)