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	hartrees
Energy at 0K	-269.998814
Energy at 298.15K
HF Energy	-269.998814
Nuclear repulsion energy	239.103039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3048	18.90
2	A₁	3086	2973	2.78
3	A₁	3064	2952	14.11
4	A₁	1770	1705	57.89
5	A₁	1559	1502	9.00
6	A₁	1508	1453	31.67
7	A₁	1469	1415	14.54
8	A₁	1378	1327	10.71
9	A₁	1139	1097	4.45
10	A₁	1042	1004	2.79
11	A₁	793	764	2.14
12	A₁	429	413	0.30
13	A₁	202	195	0.43
14	A₂	3165	3049	0.00
15	A₂	3088	2975	0.00
16	A₂	1559	1502	0.00
17	A₂	1304	1256	0.00
18	A₂	1051	1013	0.00
19	A₂	735	708	0.00
20	A₂	194	187	0.00
21	A₂	32	30	0.00
22	B₁	3166	3050	30.48
23	B₁	3099	2985	8.30
24	B₁	1559	1502	20.68
25	B₁	1352	1303	0.57
26	B₁	1172	1129	0.81
27	B₁	853	822	18.92
28	B₁	489	471	1.44
29	B₁	157	151	0.15
30	B₁	66	64	0.16
31	B₂	3163	3047	12.46
32	B₂	3086	2973	29.15
33	B₂	3055	2943	12.09
34	B₂	1559	1501	13.74
35	B₂	1497	1442	3.70
36	B₂	1470	1416	22.04
37	B₂	1388	1337	37.72
38	B₂	1160	1118	74.38
39	B₂	1053	1014	1.13
40	B₂	981	945	21.29
41	B₂	640	617	1.45
42	B₂	326	314	18.22

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.053
C3	0.000	1.287	-0.754
C4	0.000	-1.287	-0.754
C5	0.000	2.520	0.150
C6	0.000	-2.520	0.150
H7	0.880	1.279	-1.413
H8	-0.880	1.279	-1.413
H9	-0.880	-1.279	-1.413
H10	0.880	-1.279	-1.413
H11	0.000	3.440	-0.443
H12	-0.882	2.513	0.798
H13	0.882	2.513	0.798
H14	0.000	-3.440	-0.443
H15	0.882	-2.513	0.798
H16	-0.882	-2.513	0.798

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2321	2.4108	2.4108	2.7636	2.7636	3.1130	3.1130	3.1130	3.1130	3.8491	2.7077	2.7077	3.8491	2.7077	2.7077
C2	1.2321		1.5189	1.5189	2.5216	2.5216	2.1355	2.1355	2.1355	2.1355	3.4753	2.7657	2.7657	3.4753	2.7657	2.7657
C3	2.4108	1.5189		2.5743	1.5282	3.9125	1.0999	1.0999	2.7922	2.7922	2.1750	2.1651	2.1651	4.7371	4.1985	4.1985
C4	2.4108	1.5189	2.5743		3.9125	1.5282	2.7922	2.7922	1.0999	1.0999	4.7371	4.1985	4.1985	2.1750	2.1651	2.1651
C5	2.7636	2.5216	1.5282	3.9125		5.0394	2.1809	2.1809	4.2012	4.2012	1.0942	1.0941	1.0941	5.9888	5.1506	5.1506
C6	2.7636	2.5216	3.9125	1.5282	5.0394		4.2012	4.2012	2.1809	2.1809	5.9888	5.1506	5.1506	1.0942	1.0941	1.0941
H7	3.1130	2.1355	1.0999	2.7922	2.1809	4.2012		1.7602	3.1056	2.5587	2.5268	3.0846	2.5321	4.8977	4.3901	4.7304
H8	3.1130	2.1355	1.0999	2.7922	2.1809	4.2012	1.7602		2.5587	3.1056	2.5268	2.5321	3.0846	4.8977	4.7304	4.3901
H9	3.1130	2.1355	2.7922	1.0999	4.2012	2.1809	3.1056	2.5587		1.7602	4.8977	4.3901	4.7304	2.5268	3.0846	2.5321
H10	3.1130	2.1355	2.7922	1.0999	4.2012	2.1809	2.5587	3.1056	1.7602		4.8977	4.7304	4.3901	2.5268	2.5321	3.0846
H11	3.8491	3.4753	2.1750	4.7371	1.0942	5.9888	2.5268	2.5268	4.8977	4.8977		1.7814	1.7814	6.8796	6.1445	6.1445
H12	2.7077	2.7657	2.1651	4.1985	1.0941	5.1506	3.0846	2.5321	4.3901	4.7304	1.7814		1.7631	6.1445	5.3270	5.0268
H13	2.7077	2.7657	2.1651	4.1985	1.0941	5.1506	2.5321	3.0846	4.7304	4.3901	1.7814	1.7631		6.1445	5.0268	5.3270
H14	3.8491	3.4753	4.7371	2.1750	5.9888	1.0942	4.8977	4.8977	2.5268	2.5268	6.8796	6.1445	6.1445		1.7814	1.7814
H15	2.7077	2.7657	4.1985	2.1651	5.1506	1.0941	4.3901	4.7304	3.0846	2.5321	6.1445	5.3270	5.0268	1.7814		1.7631
H16	2.7077	2.7657	4.1985	2.1651	5.1506	1.0941	4.7304	4.3901	2.5321	3.0846	6.1445	5.0268	5.3270	1.7814	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.067	O1	C2	C4	122.067
C2	C3	C5	111.693	C2	C3	H7	108.204
C2	C3	H8	108.204	C2	C4	C6	111.693
C2	C4	H9	108.204	C2	C4	H10	108.204
C3	C2	C4	115.865	C3	C5	H11	110.992
C3	C5	H12	110.210	C3	C5	H13	110.210
C4	C6	H14	110.992	C4	C6	H15	110.210
C4	C6	H16	110.210	C5	C3	H7	111.116
C5	C3	H8	111.116	C6	C4	H9	111.116
C6	C4	H10	111.116	H7	C3	H8	106.294
H9	C4	H10	106.294	H11	C5	H12	108.989
H11	C5	H13	108.989	H12	C5	H13	107.364
H14	C6	H15	108.989	H14	C6	H16	108.989
H15	C6	H16	107.364

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

using model chemistry: HSEh1PBE/3-21G

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	-0.451
2	C	0.464
3	C	-0.542
4	C	-0.542
5	C	-0.612
6	C	-0.612
7	H	0.240
8	H	0.240
9	H	0.240
10	H	0.240
11	H	0.208
12	H	0.230
13	H	0.230
14	H	0.208
15	H	0.230
16	H	0.230

<r²>	212.777
(<r²>)^1/2	14.587

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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