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	hartrees
Energy at 0K	-50.267764
Energy at 298.15K
HF Energy	-50.267764
Nuclear repulsion energy	132.647449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	3004	53.71
2	A₁	3031	2938	0.96
3	A₁	3009	2917	40.73
4	A₁	1753	1699	122.29
5	A₁	1509	1463	8.10
6	A₁	1478	1432	15.91
7	A₁	1421	1377	10.87
8	A₁	1352	1311	6.14
9	A₁	1105	1071	2.42
10	A₁	1004	974	1.93
11	A₁	768	745	1.33
12	A₁	396	384	0.60
13	A₁	189	183	0.64
14	A₂	3109	3014	0.00
15	A₂	3023	2931	0.00
16	A₂	1501	1455	0.00
17	A₂	1257	1219	0.00
18	A₂	997	966	0.00
19	A₂	706	684	0.00
20	A₂	197	191	0.00
21	A₂	27i	26i	0.00
22	B₁	3109	3014	76.25
23	B₁	3036	2943	34.08
24	B₁	1501	1455	13.80
25	B₁	1304	1264	1.40
26	B₁	1133	1098	0.06
27	B₁	812	787	8.45
28	B₁	458	444	0.00
29	B₁	176	170	0.33
30	B₁	62	60	0.24
31	B₂	3098	3003	18.99
32	B₂	3030	2937	64.81
33	B₂	2998	2906	14.20
34	B₂	1509	1462	10.40
35	B₂	1466	1421	2.67
36	B₂	1420	1377	0.20
37	B₂	1383	1341	25.40
38	B₂	1125	1091	65.35
39	B₂	1002	971	12.10
40	B₂	948	919	21.26
41	B₂	609	591	4.17
42	B₂	299	290	12.17

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.297
C2	0.000	0.000	0.072
C3	0.000	1.308	-0.739
C4	0.000	-1.308	-0.739
C5	0.000	2.577	0.131
C6	0.000	-2.577	0.131
H7	0.875	1.289	-1.409
H8	-0.875	1.289	-1.409
H9	-0.875	-1.289	-1.409
H10	0.875	-1.289	-1.409
H11	0.000	3.475	-0.499
H12	-0.882	2.608	0.780
H13	0.882	2.608	0.780
H14	0.000	-3.475	-0.499
H15	0.882	-2.608	0.780
H16	-0.882	-2.608	0.780

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2247	2.4197	2.4197	2.8282	2.8282	3.1218	3.1218	3.1218	3.1218	3.9118	2.8013	2.8013	3.9118	2.8013	2.8013
C2	1.2247		1.5388	1.5388	2.5775	2.5775	2.1491	2.1491	2.1491	2.1491	3.5219	2.8428	2.8428	3.5219	2.8428	2.8428
C3	2.4197	1.5388		2.6153	1.5389	3.9807	1.1017	1.1017	2.8203	2.8203	2.1810	2.1858	2.1858	4.7890	4.2917	4.2917
C4	2.4197	1.5388	2.6153		3.9807	1.5389	2.8203	2.8203	1.1017	1.1017	4.7890	4.2917	4.2917	2.1810	2.1858	2.1858
C5	2.8282	2.5775	1.5389	3.9807		5.1537	2.1898	2.1898	4.2519	4.2519	1.0974	1.0958	1.0958	6.0849	5.2992	5.2992
C6	2.8282	2.5775	3.9807	1.5389	5.1537		4.2519	4.2519	2.1898	2.1898	6.0849	5.2992	5.2992	1.0974	1.0958	1.0958
H7	3.1218	2.1491	1.1017	2.8203	2.1898	4.2519		1.7491	3.1149	2.5774	2.5247	3.1014	2.5557	4.9284	4.4694	4.8023
H8	3.1218	2.1491	1.1017	2.8203	2.1898	4.2519	1.7491		2.5774	3.1149	2.5247	2.5557	3.1014	4.9284	4.8023	4.4694
H9	3.1218	2.1491	2.8203	1.1017	4.2519	2.1898	3.1149	2.5774		1.7491	4.9284	4.4694	4.8023	2.5247	3.1014	2.5557
H10	3.1218	2.1491	2.8203	1.1017	4.2519	2.1898	2.5774	3.1149	1.7491		4.9284	4.8023	4.4694	2.5247	2.5557	3.1014
H11	3.9118	3.5219	2.1810	4.7890	1.0974	6.0849	2.5247	2.5247	4.9284	4.9284		1.7795	1.7795	6.9507	6.2786	6.2786
H12	2.8013	2.8428	2.1858	4.2917	1.0958	5.2992	3.1014	2.5557	4.4694	4.8023	1.7795		1.7648	6.2786	5.5064	5.2159
H13	2.8013	2.8428	2.1858	4.2917	1.0958	5.2992	2.5557	3.1014	4.8023	4.4694	1.7795	1.7648		6.2786	5.2159	5.5064
H14	3.9118	3.5219	4.7890	2.1810	6.0849	1.0974	4.9284	4.9284	2.5247	2.5247	6.9507	6.2786	6.2786		1.7795	1.7795
H15	2.8013	2.8428	4.2917	2.1858	5.2992	1.0958	4.4694	4.8023	3.1014	2.5557	6.2786	5.5064	5.2159	1.7795		1.7648
H16	2.8013	2.8428	4.2917	2.1858	5.2992	1.0958	4.8023	4.4694	2.5557	3.1014	6.2786	5.2159	5.5064	1.7795	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.813	O1	C2	C4	121.813
C2	C3	C5	113.750	C2	C3	H7	107.808
C2	C3	H8	107.808	C2	C4	C6	113.750
C2	C4	H9	107.808	C2	C4	H10	107.808
C3	C2	C4	116.373	C3	C5	H11	110.529
C3	C5	H12	111.000	C3	C5	H13	111.000
C4	C6	H14	110.529	C4	C6	H15	111.000
C4	C6	H16	111.000	C5	C3	H7	110.972
C5	C3	H8	110.972	C6	C4	H9	110.972
C6	C4	H10	110.972	H7	C3	H8	105.097
H9	C4	H10	105.097	H11	C5	H12	108.466
H11	C5	H13	108.466	H12	C5	H13	107.267
H14	C6	H15	108.466	H14	C6	H16	108.466
H15	C6	H16	107.267

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

using model chemistry: B3LYP/CEP-121G*

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	-0.277
2	C	0.234
3	C	-0.304
4	C	-0.304
5	C	-0.520
6	C	-0.520
7	H	0.169
8	H	0.169
9	H	0.169
10	H	0.169
11	H	0.166
12	H	0.171
13	H	0.171
14	H	0.166
15	H	0.171
16	H	0.171

<r²>	180.628
(<r²>)^1/2	13.440

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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