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	hartrees
Energy at 0K	-271.435794
Energy at 298.15K
HF Energy	-271.435794
Nuclear repulsion energy	237.564497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	3040	25.59
2	A₁	3002	2961	3.43
3	A₁	2967	2927	25.22
4	A₁	1749	1725	96.55
5	A₁	1463	1443	6.03
6	A₁	1422	1402	12.83
7	A₁	1375	1356	11.15
8	A₁	1305	1287	8.91
9	A₁	1090	1075	1.19
10	A₁	1002	988	2.20
11	A₁	764	754	2.65
12	A₁	401	395	0.37
13	A₁	189	186	0.55
14	A₂	3085	3043	0.00
15	A₂	2991	2950	0.00
16	A₂	1456	1436	0.00
17	A₂	1222	1205	0.00
18	A₂	966	952	0.00
19	A₂	688	678	0.00
20	A₂	188	186	0.00
21	A₂	30	30	0.00
22	B₁	3085	3043	36.38
23	B₁	3001	2960	18.83
24	B₁	1456	1436	12.91
25	B₁	1264	1246	0.70
26	B₁	1099	1084	0.30
27	B₁	799	788	12.54
28	B₁	450	444	0.48
29	B₁	159	157	0.27
30	B₁	67	66	0.16
31	B₂	3082	3040	12.93
32	B₂	3001	2960	40.06
33	B₂	2958	2918	12.76
34	B₂	1463	1442	11.26
35	B₂	1408	1389	3.44
36	B₂	1374	1355	1.21
37	B₂	1342	1323	35.42
38	B₂	1109	1094	62.88
39	B₂	978	964	18.45
40	B₂	957	943	16.53
41	B₂	604	596	1.75
42	B₂	298	294	13.27

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.292
C2	0.000	0.000	0.065
C3	0.000	1.301	-0.738
C4	0.000	-1.301	-0.738
C5	0.000	2.555	0.134
C6	0.000	-2.555	0.134
H7	0.876	1.281	-1.415
H8	-0.876	1.281	-1.415
H9	-0.876	-1.281	-1.415
H10	0.876	-1.281	-1.415
H11	0.000	3.466	-0.485
H12	-0.885	2.576	0.788
H13	0.885	2.576	0.788
H14	0.000	-3.466	-0.485
H15	0.885	-2.576	0.788
H16	-0.885	-2.576	0.788

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2273	2.4115	2.4115	2.8052	2.8052	3.1207	3.1207	3.1207	3.1207	3.8948	2.7701	2.7701	3.8948	2.7701	2.7701
C2	1.2273		1.5289	1.5289	2.5557	2.5557	2.1447	2.1447	2.1447	2.1447	3.5092	2.8182	2.8182	3.5092	2.8182	2.8182
C3	2.4115	1.5289		2.6017	1.5274	3.9530	1.1076	1.1076	2.8092	2.8092	2.1798	2.1771	2.1771	4.7735	4.2596	4.2596
C4	2.4115	1.5289	2.6017		3.9530	1.5274	2.8092	2.8092	1.1076	1.1076	4.7735	4.2596	4.2596	2.1798	2.1771	2.1771
C5	2.8052	2.5557	1.5274	3.9530		5.1096	2.1887	2.1887	4.2284	4.2284	1.1012	1.1007	1.1007	6.0523	5.2476	5.2476
C6	2.8052	2.5557	3.9530	1.5274	5.1096		4.2284	4.2284	2.1887	2.1887	6.0523	5.2476	5.2476	1.1012	1.1007	1.1007
H7	3.1207	2.1447	1.1076	2.8092	2.1887	4.2284		1.7528	3.1040	2.5617	2.5315	3.1040	2.5560	4.9158	4.4420	4.7784
H8	3.1207	2.1447	1.1076	2.8092	2.1887	4.2284	1.7528		2.5617	3.1040	2.5315	2.5560	3.1040	4.9158	4.7784	4.4420
H9	3.1207	2.1447	2.8092	1.1076	4.2284	2.1887	3.1040	2.5617		1.7528	4.9158	4.4420	4.7784	2.5315	3.1040	2.5560
H10	3.1207	2.1447	2.8092	1.1076	4.2284	2.1887	2.5617	3.1040	1.7528		4.9158	4.7784	4.4420	2.5315	2.5560	3.1040
H11	3.8948	3.5092	2.1798	4.7735	1.1012	6.0523	2.5315	2.5315	4.9158	4.9158		1.7874	1.7874	6.9318	6.2377	6.2377
H12	2.7701	2.8182	2.1771	4.2596	1.1007	5.2476	3.1040	2.5560	4.4420	4.7784	1.7874		1.7695	6.2377	5.4477	5.1523
H13	2.7701	2.8182	2.1771	4.2596	1.1007	5.2476	2.5560	3.1040	4.7784	4.4420	1.7874	1.7695		6.2377	5.1523	5.4477
H14	3.8948	3.5092	4.7735	2.1798	6.0523	1.1012	4.9158	4.9158	2.5315	2.5315	6.9318	6.2377	6.2377		1.7874	1.7874
H15	2.7701	2.8182	4.2596	2.1771	5.2476	1.1007	4.4420	4.7784	3.1040	2.5560	6.2377	5.4477	5.1523	1.7874		1.7695
H16	2.7701	2.8182	4.2596	2.1771	5.2476	1.1007	4.7784	4.4420	2.5560	3.1040	6.2377	5.1523	5.4477	1.7874	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.695	O1	C2	C4	121.695
C2	C3	C5	113.486	C2	C3	H7	107.802
C2	C3	H8	107.802	C2	C4	C6	113.486
C2	C4	H9	107.802	C2	C4	H10	107.802
C3	C2	C4	116.610	C3	C5	H11	111.012
C3	C5	H12	110.819	C3	C5	H13	110.819
C4	C6	H14	111.012	C4	C6	H15	110.819
C4	C6	H16	110.819	C5	C3	H7	111.334
C5	C3	H8	111.334	C6	C4	H9	111.334
C6	C4	H10	111.334	H7	C3	H8	104.613
H9	C4	H10	104.613	H11	C5	H12	108.535
H11	C5	H13	108.535	H12	C5	H13	106.991
H14	C6	H15	108.535	H14	C6	H16	108.535
H15	C6	H16	106.991

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

using model chemistry: PBEPBE/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	-0.410
2	C	0.404
3	C	-0.297
4	C	-0.297
5	C	-0.358
6	C	-0.358
7	H	0.135
8	H	0.135
9	H	0.135
10	H	0.135
11	H	0.113
12	H	0.138
13	H	0.138
14	H	0.113
15	H	0.138
16	H	0.138

<r²>	216.706
(<r²>)^1/2	14.721

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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