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	hartrees
Energy at 0K	-271.642737
Energy at 298.15K
HF Energy	-271.286588
Nuclear repulsion energy	239.408179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3010	29.42
2	A₁	3067	2943	1.88
3	A₁	3046	2922	25.23
4	A₁	1769	1697	105.88
5	A₁	1514	1452	6.19
6	A₁	1475	1415	17.46
7	A₁	1428	1370	9.40
8	A₁	1364	1309	6.34
9	A₁	1124	1079	2.09
10	A₁	1028	986	1.57
11	A₁	787	755	2.05
12	A₁	409	393	0.53
13	A₁	196	188	0.69
14	A₂	3143	3015	0.00
15	A₂	3063	2939	0.00
16	A₂	1507	1445	0.00
17	A₂	1275	1223	0.00
18	A₂	1011	970	0.00
19	A₂	717	688	0.00
20	A₂	208	200	0.00
21	A₂	31	29	0.00
22	B₁	3144	3016	43.19
23	B₁	3075	2950	16.99
24	B₁	1507	1446	13.65
25	B₁	1318	1264	0.60
26	B₁	1150	1103	0.11
27	B₁	827	794	8.39
28	B₁	468	449	0.00
29	B₁	187	180	0.32
30	B₁	67	65	0.27
31	B₂	3137	3010	13.77
32	B₂	3067	2942	44.06
33	B₂	3036	2913	12.95
34	B₂	1514	1452	10.35
35	B₂	1462	1403	2.40
36	B₂	1427	1369	1.47
37	B₂	1396	1339	31.27
38	B₂	1150	1103	59.14
39	B₂	1020	979	11.98
40	B₂	974	934	20.33
41	B₂	625	600	3.95
42	B₂	310	297	12.22

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.075
C3	0.000	1.289	-0.733
C4	0.000	-1.289	-0.733
C5	0.000	2.544	0.129
C6	0.000	-2.544	0.129
H7	0.869	1.268	-1.395
H8	-0.869	1.268	-1.395
H9	-0.869	-1.268	-1.395
H10	0.869	-1.268	-1.395
H11	0.000	3.436	-0.495
H12	-0.876	2.572	0.772
H13	0.876	2.572	0.772
H14	0.000	-3.436	-0.495
H15	0.876	-2.572	0.772
H16	-0.876	-2.572	0.772

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2094	2.3937	2.3937	2.7939	2.7939	3.0890	3.0890	3.0890	3.0890	3.8693	2.7653	2.7653	3.8693	2.7653	2.7653
C2	1.2094		1.5210	1.5210	2.5442	2.5442	2.1268	2.1268	2.1268	2.1268	3.4827	2.8053	2.8053	3.4827	2.8053	2.8053
C3	2.3937	1.5210		2.5777	1.5220	3.9281	1.0930	1.0930	2.7801	2.7801	2.1599	2.1631	2.1631	4.7305	4.2355	4.2355
C4	2.3937	1.5210	2.5777		3.9281	1.5220	2.7801	2.7801	1.0930	1.0930	4.7305	4.2355	4.2355	2.1599	2.1631	2.1631
C5	2.7939	2.5442	1.5220	3.9281		5.0874	2.1694	2.1694	4.1955	4.1955	1.0887	1.0875	1.0875	6.0119	5.2301	5.2301
C6	2.7939	2.5442	3.9281	1.5220	5.0874		4.1955	4.1955	2.1694	2.1694	6.0119	5.2301	5.2301	1.0887	1.0875	1.0875
H7	3.0890	2.1268	1.0930	2.7801	2.1694	4.1955		1.7382	3.0737	2.5350	2.5032	3.0733	2.5295	4.8667	4.4090	4.7420
H8	3.0890	2.1268	1.0930	2.7801	2.1694	4.1955	1.7382		2.5350	3.0737	2.5032	2.5295	3.0733	4.8667	4.7420	4.4090
H9	3.0890	2.1268	2.7801	1.0930	4.1955	2.1694	3.0737	2.5350		1.7382	4.8667	4.4090	4.7420	2.5032	3.0733	2.5295
H10	3.0890	2.1268	2.7801	1.0930	4.1955	2.1694	2.5350	3.0737	1.7382		4.8667	4.7420	4.4090	2.5032	2.5295	3.0733
H11	3.8693	3.4827	2.1599	4.7305	1.0887	6.0119	2.5032	2.5032	4.8667	4.8667		1.7663	1.7663	6.8714	6.2023	6.2023
H12	2.7653	2.8053	2.1631	4.2355	1.0875	5.2301	3.0733	2.5295	4.4090	4.7420	1.7663		1.7528	6.2023	5.4348	5.1444
H13	2.7653	2.8053	2.1631	4.2355	1.0875	5.2301	2.5295	3.0733	4.7420	4.4090	1.7663	1.7528		6.2023	5.1444	5.4348
H14	3.8693	3.4827	4.7305	2.1599	6.0119	1.0887	4.8667	4.8667	2.5032	2.5032	6.8714	6.2023	6.2023		1.7663	1.7663
H15	2.7653	2.8053	4.2355	2.1631	5.2301	1.0875	4.4090	4.7420	3.0733	2.5295	6.2023	5.4348	5.1444	1.7663		1.7528
H16	2.7653	2.8053	4.2355	2.1631	5.2301	1.0875	4.7420	4.4090	2.5295	3.0733	6.2023	5.1444	5.4348	1.7663	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.075	O1	C2	C4	122.075
C2	C3	C5	113.457	C2	C3	H7	107.777
C2	C3	H8	107.777	C2	C4	C6	113.457
C2	C4	H9	107.777	C2	C4	H10	107.777
C3	C2	C4	115.850	C3	C5	H11	110.553
C3	C5	H12	110.877	C3	C5	H13	110.877
C4	C6	H14	110.553	C4	C6	H15	110.877
C4	C6	H16	110.877	C5	C3	H7	111.047
C5	C3	H8	111.047	C6	C4	H9	111.047
C6	C4	H10	111.047	H7	C3	H8	105.338
H9	C4	H10	105.338	H11	C5	H12	108.517
H11	C5	H13	108.517	H12	C5	H13	107.394
H14	C6	H15	108.517	H14	C6	H16	108.517
H15	C6	H16	107.394

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.311
2	C	0.223
3	C	-0.186
4	C	-0.186
5	C	-0.292
6	C	-0.292
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.098
12	H	0.106
13	H	0.106
14	H	0.098
15	H	0.106
16	H	0.106

<r²>	214.720
(<r²>)^1/2	14.653

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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