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	hartrees
Energy at 0K	-271.037845
Energy at 298.15K
HF Energy	-270.051716
Nuclear repulsion energy	237.433294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3143	3076
2	A₁	3058	2993
3	A₁	3037	2972
4	A₁	1785	1748
5	A₁	1488	1456
6	A₁	1455	1424
7	A₁	1411	1381
8	A₁	1351	1322
9	A₁	1120	1096
10	A₁	1026	1004
11	A₁	787	770
12	A₁	408	399
13	A₁	193	189
14	A₂	3149	3082
15	A₂	3068	3003
16	A₂	1483	1452
17	A₂	1257	1230
18	A₂	994	973
19	A₂	711	696
20	A₂	229	224
21	A₂	37	37
22	B₁	3149	3083
23	B₁	3078	3012
24	B₁	1483	1452
25	B₁	1296	1268
26	B₁	1133	1109
27	B₁	813	795
28	B₁	465	455
29	B₁	206	201
30	B₁	68	66
31	B₂	3142	3075
32	B₂	3057	2992
33	B₂	3028	2964
34	B₂	1489	1457
35	B₂	1443	1412
36	B₂	1413	1383
37	B₂	1396	1366
38	B₂	1148	1123
39	B₂	1019	997
40	B₂	980	959
41	B₂	622	609
42	B₂	311	304

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.287
C2	0.000	0.000	0.063
C3	0.000	1.301	-0.743
C4	0.000	-1.301	-0.743
C5	0.000	2.553	0.140
C6	0.000	-2.553	0.140
H7	0.883	1.283	-1.416
H8	-0.883	1.283	-1.416
H9	-0.883	-1.283	-1.416
H10	0.883	-1.283	-1.416
H11	0.000	3.469	-0.478
H12	-0.890	2.568	0.795
H13	0.890	2.568	0.795
H14	0.000	-3.469	-0.478
H15	0.890	-2.568	0.795
H16	-0.890	-2.568	0.795

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2235	2.4113	2.4113	2.7987	2.7987	3.1193	3.1193	3.1193	3.1193	3.8924	2.7622	2.7622	3.8924	2.7622	2.7622
C2	1.2235		1.5311	1.5311	2.5543	2.5543	2.1481	2.1481	2.1481	2.1481	3.5111	2.8147	2.8147	3.5111	2.8147	2.8147
C3	2.4113	1.5311		2.6030	1.5320	3.9545	1.1101	1.1101	2.8132	2.8132	2.1837	2.1820	2.1820	4.7779	4.2580	4.2580
C4	2.4113	1.5311	2.6030		3.9545	1.5320	2.8132	2.8132	1.1101	1.1101	4.7779	4.2580	4.2580	2.1837	2.1820	2.1820
C5	2.7987	2.5543	1.5320	3.9545		5.1062	2.1938	2.1938	4.2332	4.2332	1.1054	1.1048	1.1048	6.0539	5.2390	5.2390
C6	2.7987	2.5543	3.9545	1.5320	5.1062		4.2332	4.2332	2.1938	2.1938	6.0539	5.2390	5.2390	1.1054	1.1048	1.1048
H7	3.1193	2.1481	1.1101	2.8132	2.1938	4.2332		1.7663	3.1159	2.5669	2.5367	3.1112	2.5563	4.9239	4.4406	4.7816
H8	3.1193	2.1481	1.1101	2.8132	2.1938	4.2332	1.7663		2.5669	3.1159	2.5367	2.5563	3.1112	4.9239	4.7816	4.4406
H9	3.1193	2.1481	2.8132	1.1101	4.2332	2.1938	3.1159	2.5669		1.7663	4.9239	4.4406	4.7816	2.5367	3.1112	2.5563
H10	3.1193	2.1481	2.8132	1.1101	4.2332	2.1938	2.5669	3.1159	1.7663		4.9239	4.7816	4.4406	2.5367	2.5563	3.1112
H11	3.8924	3.5111	2.1837	4.7779	1.1054	6.0539	2.5367	2.5367	4.9239	4.9239		1.7957	1.7957	6.9381	6.2338	6.2338
H12	2.7622	2.8147	2.1820	4.2580	1.1048	5.2390	3.1112	2.5563	4.4406	4.7816	1.7957		1.7803	6.2338	5.4360	5.1362
H13	2.7622	2.8147	2.1820	4.2580	1.1048	5.2390	2.5563	3.1112	4.7816	4.4406	1.7957	1.7803		6.2338	5.1362	5.4360
H14	3.8924	3.5111	4.7779	2.1837	6.0539	1.1054	4.9239	4.9239	2.5367	2.5367	6.9381	6.2338	6.2338		1.7957	1.7957
H15	2.7622	2.8147	4.2580	2.1820	5.2390	1.1048	4.4406	4.7816	3.1112	2.5563	6.2338	5.4360	5.1362	1.7957		1.7803
H16	2.7622	2.8147	4.2580	2.1820	5.2390	1.1048	4.7816	4.4406	2.5563	3.1112	6.2338	5.1362	5.4360	1.7957	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.783	O1	C2	C4	121.783
C2	C3	C5	112.999	C2	C3	H7	107.771
C2	C3	H8	107.771	C2	C4	C6	112.999
C2	C4	H9	107.771	C2	C4	H10	107.771
C3	C2	C4	116.434	C3	C5	H11	110.738
C3	C5	H12	110.646	C3	C5	H13	110.646
C4	C6	H14	110.738	C4	C6	H15	110.646
C4	C6	H16	110.646	C5	C3	H7	111.258
C5	C3	H8	111.258	C6	C4	H9	111.258
C6	C4	H10	111.258	H7	C3	H8	105.410
H9	C4	H10	105.410	H11	C5	H12	108.676
H11	C5	H13	108.676	H12	C5	H13	107.361
H14	C6	H15	108.676	H14	C6	H16	108.676
H15	C6	H16	107.361

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

using model chemistry: CCSD(T)/cc-pVDZ

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

using model chemistry: CCSD(T)/cc-pVDZ

States and conformations

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