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	hartrees
Energy at 0K	-267.920254
Energy at 298.15K
HF Energy	-267.805011
Nuclear repulsion energy	233.690520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3530	3530	1.73
2	A₁	3372	3372	1.94
3	A₁	3357	3357	0.62
4	A₁	1830	1830	16.47
5	A₁	1713	1713	4.78
6	A₁	1680	1680	2.37
7	A₁	1600	1600	1.53
8	A₁	1488	1488	0.23
9	A₁	1211	1211	1.16
10	A₁	1101	1101	1.14
11	A₁	825	825	2.66
12	A₁	403	403	0.00
13	A₁	177	177	0.17
14	A₂	3533	3533	0.00
15	A₂	3474	3474	0.00
16	A₂	1707	1707	0.00
17	A₂	1395	1395	0.00
18	A₂	1118	1118	0.00
19	A₂	811	811	0.00
20	A₂	187	187	0.00
21	A₂	42	42	0.00
22	B₁	3533	3533	3.27
23	B₁	3477	3477	1.96
24	B₁	1707	1707	4.64
25	B₁	1413	1413	0.00
26	B₁	1228	1228	0.03
27	B₁	885	885	10.67
28	B₁	469	469	0.02
29	B₁	161	161	0.03
30	B₁	53	53	0.06
31	B₂	3530	3530	0.86
32	B₂	3369	3369	3.50
33	B₂	3357	3357	3.70
34	B₂	1713	1713	2.06
35	B₂	1678	1678	0.14
36	B₂	1599	1599	0.83
37	B₂	1509	1509	3.15
38	B₂	1217	1217	56.93
39	B₂	1120	1120	9.12
40	B₂	1044	1044	25.46
41	B₂	627	627	4.09
42	B₂	276	276	3.59

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.346
C2	0.000	0.000	0.092
C3	0.000	1.320	-0.763
C4	0.000	-1.320	-0.763
C5	0.000	2.595	0.122
C6	0.000	-2.595	0.122
H7	0.887	1.309	-1.420
H8	-0.887	1.309	-1.420
H9	-0.887	-1.309	-1.420
H10	0.887	-1.309	-1.420
H11	0.000	3.500	-0.504
H12	-0.890	2.617	0.767
H13	0.890	2.617	0.767
H14	0.000	-3.500	-0.504
H15	0.890	-2.617	0.767
H16	-0.890	-2.617	0.767

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2542	2.4883	2.4883	2.8696	2.8696	3.1862	3.1862	3.1862	3.1862	3.9589	2.8237	2.8237	3.9589	2.8237	2.8237
C2	1.2542		1.5729	1.5729	2.5956	2.5956	2.1877	2.1877	2.1877	2.1877	3.5504	2.8452	2.8452	3.5504	2.8452	2.8452
C3	2.4883	1.5729		2.6406	1.5521	4.0145	1.1041	1.1041	2.8516	2.8516	2.1951	2.1943	2.1943	4.8273	4.3167	4.3167
C4	2.4883	1.5729	2.6406		4.0145	1.5521	2.8516	2.8516	1.1041	1.1041	4.8273	4.3167	4.3167	2.1951	2.1943	2.1943
C5	2.8696	2.5956	1.5521	4.0145		5.1908	2.1954	2.1954	4.2905	4.2905	1.1000	1.0996	1.0996	6.1275	5.3267	5.3267
C6	2.8696	2.5956	4.0145	1.5521	5.1908		4.2905	4.2905	2.1954	2.1954	6.1275	5.3267	5.3267	1.1000	1.0996	1.0996
H7	3.1862	2.1877	1.1041	2.8516	2.1954	4.2905		1.7745	3.1625	2.6178	2.5353	3.1070	2.5486	4.9752	4.4939	4.8325
H8	3.1862	2.1877	1.1041	2.8516	2.1954	4.2905	1.7745		2.6178	3.1625	2.5353	2.5486	3.1070	4.9752	4.8325	4.4939
H9	3.1862	2.1877	2.8516	1.1041	4.2905	2.1954	3.1625	2.6178		1.7745	4.9752	4.4939	4.8325	2.5353	3.1070	2.5486
H10	3.1862	2.1877	2.8516	1.1041	4.2905	2.1954	2.6178	3.1625	1.7745		4.9752	4.8325	4.4939	2.5353	2.5486	3.1070
H11	3.9589	3.5504	2.1951	4.8273	1.1000	6.1275	2.5353	2.5353	4.9752	4.9752		1.7857	1.7857	7.0001	6.3105	6.3105
H12	2.8237	2.8452	2.1943	4.3167	1.0996	5.3267	3.1070	2.5486	4.4939	4.8325	1.7857		1.7797	6.3105	5.5275	5.2332
H13	2.8237	2.8452	2.1943	4.3167	1.0996	5.3267	2.5486	3.1070	4.8325	4.4939	1.7857	1.7797		6.3105	5.2332	5.5275
H14	3.9589	3.5504	4.8273	2.1951	6.1275	1.1000	4.9752	4.9752	2.5353	2.5353	7.0001	6.3105	6.3105		1.7857	1.7857
H15	2.8237	2.8452	4.3167	2.1943	5.3267	1.0996	4.4939	4.8325	3.1070	2.5486	6.3105	5.5275	5.2332	1.7857		1.7797
H16	2.8237	2.8452	4.3167	2.1943	5.3267	1.0996	4.8325	4.4939	2.5486	3.1070	6.3105	5.2332	5.5275	1.7857	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.923	O1	C2	C4	122.923
C2	C3	C5	112.315	C2	C3	H7	108.345
C2	C3	H8	108.345	C2	C4	C6	112.315
C2	C4	H9	108.345	C2	C4	H10	108.345
C3	C2	C4	114.154	C3	C5	H11	110.565
C3	C5	H12	110.525	C3	C5	H13	110.525
C4	C6	H14	110.565	C4	C6	H15	110.525
C4	C6	H16	110.525	C5	C3	H7	110.352
C5	C3	H8	110.352	C6	C4	H9	110.352
C6	C4	H10	110.352	H7	C3	H8	106.953
H9	C4	H10	106.953	H11	C5	H12	108.552
H11	C5	H13	108.552	H12	C5	H13	108.045
H14	C6	H15	108.552	H14	C6	H16	108.552
H15	C6	H16	108.045

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

using model chemistry: B2PLYP/STO-3G

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	-0.181
2	C	0.159
3	C	-0.139
4	C	-0.139
5	C	-0.198
6	C	-0.198
7	H	0.069
8	H	0.069
9	H	0.069
10	H	0.069
11	H	0.067
12	H	0.071
13	H	0.071
14	H	0.067
15	H	0.071
16	H	0.071

<r²>	221.774
(<r²>)^1/2	14.892

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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