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	hartrees
Energy at 0K	-271.743970
Energy at 298.15K
HF Energy	-271.743970
Nuclear repulsion energy	236.400129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3022	47.01
2	A₁	3056	2938	0.72
3	A₁	3034	2917	37.83
4	A₁	1693	1627	91.32
5	A₁	1523	1464	16.17
6	A₁	1490	1432	37.28
7	A₁	1444	1388	15.44
8	A₁	1363	1310	7.50
9	A₁	1126	1082	4.10
10	A₁	1041	1001	6.78
11	A₁	784	753	2.58
12	A₁	406	390	0.29
13	A₁	194	186	0.99
14	A₂	3154	3032	0.00
15	A₂	3063	2944	0.00
16	A₂	1513	1454	0.00
17	A₂	1266	1217	0.00
18	A₂	1023	983	0.00
19	A₂	733	705	0.00
20	A₂	184	176	0.00
21	A₂	35i	33i	0.00
22	B₁	3155	3032	78.79
23	B₁	3076	2957	29.57
24	B₁	1513	1454	22.27
25	B₁	1308	1257	1.12
26	B₁	1156	1111	0.61
27	B₁	836	803	21.75
28	B₁	463	445	0.33
29	B₁	163	157	0.37
30	B₁	61	58	0.34
31	B₂	3144	3022	22.32
32	B₂	3056	2937	53.59
33	B₂	3024	2907	18.06
34	B₂	1522	1463	12.50
35	B₂	1481	1424	0.94
36	B₂	1444	1388	18.59
37	B₂	1388	1334	41.13
38	B₂	1154	1109	54.22
39	B₂	1043	1003	0.53
40	B₂	972	935	25.32
41	B₂	621	597	3.73
42	B₂	305	293	12.85

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.317
C2	0.000	0.000	0.068
C3	0.000	1.301	-0.740
C4	0.000	-1.301	-0.740
C5	0.000	2.572	0.124
C6	0.000	-2.572	0.124
H7	0.876	1.284	-1.407
H8	-0.876	1.284	-1.407
H9	-0.876	-1.284	-1.407
H10	0.876	-1.284	-1.407
H11	0.000	3.469	-0.509
H12	-0.882	2.604	0.774
H13	0.882	2.604	0.774
H14	0.000	-3.469	-0.509
H15	0.882	-2.604	0.774
H16	-0.882	-2.604	0.774

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2485	2.4336	2.4336	2.8354	2.8354	3.1364	3.1364	3.1364	3.1364	3.9198	2.8020	2.8020	3.9198	2.8020	2.8020
C2	1.2485		1.5315	1.5315	2.5731	2.5731	2.1432	2.1432	2.1432	2.1432	3.5165	2.8382	2.8382	3.5165	2.8382	2.8382
C3	2.4336	1.5315		2.6018	1.5374	3.9686	1.1017	1.1017	2.8095	2.8095	2.1803	2.1834	2.1834	4.7753	4.2797	4.2797
C4	2.4336	1.5315	2.6018		3.9686	1.5374	2.8095	2.8095	1.1017	1.1017	4.7753	4.2797	4.2797	2.1803	2.1834	2.1834
C5	2.8354	2.5731	1.5374	3.9686		5.1449	2.1851	2.1851	4.2407	4.2407	1.0973	1.0957	1.0957	6.0743	5.2908	5.2908
C6	2.8354	2.5731	3.9686	1.5374	5.1449		4.2407	4.2407	2.1851	2.1851	6.0743	5.2908	5.2908	1.0973	1.0957	1.0957
H7	3.1364	2.1432	1.1017	2.8095	2.1851	4.2407		1.7528	3.1086	2.5674	2.5200	3.0970	2.5498	4.9155	4.4577	4.7918
H8	3.1364	2.1432	1.1017	2.8095	2.1851	4.2407	1.7528		2.5674	3.1086	2.5200	2.5498	3.0970	4.9155	4.7918	4.4577
H9	3.1364	2.1432	2.8095	1.1017	4.2407	2.1851	3.1086	2.5674		1.7528	4.9155	4.4577	4.7918	2.5200	3.0970	2.5498
H10	3.1364	2.1432	2.8095	1.1017	4.2407	2.1851	2.5674	3.1086	1.7528		4.9155	4.7918	4.4577	2.5200	2.5498	3.0970
H11	3.9198	3.5165	2.1803	4.7753	1.0973	6.0743	2.5200	2.5200	4.9155	4.9155		1.7807	1.7807	6.9377	6.2689	6.2689
H12	2.8020	2.8382	2.1834	4.2797	1.0957	5.2908	3.0970	2.5498	4.4577	4.7918	1.7807		1.7631	6.2689	5.4980	5.2076
H13	2.8020	2.8382	2.1834	4.2797	1.0957	5.2908	2.5498	3.0970	4.7918	4.4577	1.7807	1.7631		6.2689	5.2076	5.4980
H14	3.9198	3.5165	4.7753	2.1803	6.0743	1.0973	4.9155	4.9155	2.5200	2.5200	6.9377	6.2689	6.2689		1.7807	1.7807
H15	2.8020	2.8382	4.2797	2.1834	5.2908	1.0957	4.4577	4.7918	3.0970	2.5498	6.2689	5.4980	5.2076	1.7807		1.7631
H16	2.8020	2.8382	4.2797	2.1834	5.2908	1.0957	4.7918	4.4577	2.5498	3.0970	6.2689	5.2076	5.4980	1.7807	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.852	O1	C2	C4	121.852
C2	C3	C5	113.948	C2	C3	H7	107.842
C2	C3	H8	107.842	C2	C4	C6	113.948
C2	C4	H9	107.842	C2	C4	H10	107.842
C3	C2	C4	116.297	C3	C5	H11	110.578
C3	C5	H12	110.920	C3	C5	H13	110.920
C4	C6	H14	110.578	C4	C6	H15	110.920
C4	C6	H16	110.920	C5	C3	H7	110.696
C5	C3	H8	110.696	C6	C4	H9	110.696
C6	C4	H10	110.696	H7	C3	H8	105.403
H9	C4	H10	105.403	H11	C5	H12	108.585
H11	C5	H13	108.585	H12	C5	H13	107.142
H14	C6	H15	108.585	H14	C6	H16	108.585
H15	C6	H16	107.142

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

using model chemistry: B3LYP/LANL2DZ

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	-0.252
2	C	0.257
3	C	-0.414
4	C	-0.414
5	C	-0.625
6	C	-0.625
7	H	0.207
8	H	0.207
9	H	0.207
10	H	0.207
11	H	0.193
12	H	0.215
13	H	0.215
14	H	0.193
15	H	0.215
16	H	0.215

<r²>	218.985
(<r²>)^1/2	14.798

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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