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	hartrees
Energy at 0K	-271.498486
Energy at 298.15K
HF Energy	-271.498486
Nuclear repulsion energy	237.862530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	3031	29.71
2	A₁	2986	2959	3.52
3	A₁	2956	2929	26.54
4	A₁	1733	1717	109.98
5	A₁	1451	1438	6.68
6	A₁	1409	1396	18.74
7	A₁	1363	1351	12.65
8	A₁	1296	1284	10.03
9	A₁	1084	1074	1.23
10	A₁	998	989	2.15
11	A₁	762	755	2.80
12	A₁	398	394	0.54
13	A₁	188	186	0.56
14	A₂	3061	3033	0.00
15	A₂	2974	2947	0.00
16	A₂	1441	1428	0.00
17	A₂	1216	1205	0.00
18	A₂	964	955	0.00
19	A₂	683	677	0.00
20	A₂	180	178	0.00
21	A₂	8i	8i	0.00
22	B₁	3062	3034	44.00
23	B₁	2985	2957	18.64
24	B₁	1441	1428	17.34
25	B₁	1260	1248	0.63
26	B₁	1096	1086	0.36
27	B₁	797	789	11.07
28	B₁	451	447	0.48
29	B₁	151	150	0.23
30	B₁	65	64	0.21
31	B₂	3059	3031	14.07
32	B₂	2986	2959	44.24
33	B₂	2947	2920	14.54
34	B₂	1451	1438	13.09
35	B₂	1394	1382	3.17
36	B₂	1363	1350	4.76
37	B₂	1330	1318	40.85
38	B₂	1104	1094	59.10
39	B₂	973	964	15.92
40	B₂	951	942	22.94
41	B₂	605	599	1.48
42	B₂	298	296	12.99

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.289
C2	0.000	0.000	0.068
C3	0.000	1.299	-0.735
C4	0.000	-1.299	-0.735
C5	0.000	2.555	0.132
C6	0.000	-2.555	0.132
H7	0.876	1.277	-1.410
H8	-0.876	1.277	-1.410
H9	-0.876	-1.277	-1.410
H10	0.876	-1.277	-1.410
H11	0.000	3.463	-0.490
H12	-0.884	2.580	0.785
H13	0.884	2.580	0.785
H14	0.000	-3.463	-0.490
H15	0.884	-2.580	0.785
H16	-0.884	-2.580	0.785

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2211	2.4054	2.4054	2.8055	2.8055	3.1123	3.1123	3.1123	3.1123	3.8932	2.7739	2.7739	3.8932	2.7739	2.7739
C2	1.2211		1.5273	1.5273	2.5562	2.5562	2.1411	2.1411	2.1411	2.1411	3.5073	2.8202	2.8202	3.5073	2.8202	2.8202
C3	2.4054	1.5273		2.5975	1.5267	3.9505	1.1059	1.1059	2.8032	2.8032	2.1775	2.1759	2.1759	4.7676	4.2592	4.2592
C4	2.4054	1.5273	2.5975		3.9505	1.5267	2.8032	2.8032	1.1059	1.1059	4.7676	4.2592	4.2592	2.1775	2.1759	2.1759
C5	2.8055	2.5562	1.5267	3.9505		5.1108	2.1860	2.1860	4.2229	4.2229	1.1000	1.0993	1.0993	6.0500	5.2521	5.2521
C6	2.8055	2.5562	3.9505	1.5267	5.1108		4.2229	4.2229	2.1860	2.1860	6.0500	5.2521	5.2521	1.1000	1.0993	1.0993
H7	3.1123	2.1411	1.1059	2.8032	2.1860	4.2229		1.7514	3.0970	2.5542	2.5276	3.1006	2.5530	4.9068	4.4385	4.7745
H8	3.1123	2.1411	1.1059	2.8032	2.1860	4.2229	1.7514		2.5542	3.0970	2.5276	2.5530	3.1006	4.9068	4.7745	4.4385
H9	3.1123	2.1411	2.8032	1.1059	4.2229	2.1860	3.0970	2.5542		1.7514	4.9068	4.4385	4.7745	2.5276	3.1006	2.5530
H10	3.1123	2.1411	2.8032	1.1059	4.2229	2.1860	2.5542	3.0970	1.7514		4.9068	4.7745	4.4385	2.5276	2.5530	3.1006
H11	3.8932	3.5073	2.1775	4.7676	1.1000	6.0500	2.5276	2.5276	4.9068	4.9068		1.7849	1.7849	6.9250	6.2390	6.2390
H12	2.7739	2.8202	2.1759	4.2592	1.0993	5.2521	3.1006	2.5530	4.4385	4.7745	1.7849		1.7677	6.2390	5.4552	5.1609
H13	2.7739	2.8202	2.1759	4.2592	1.0993	5.2521	2.5530	3.1006	4.7745	4.4385	1.7849	1.7677		6.2390	5.1609	5.4552
H14	3.8932	3.5073	4.7676	2.1775	6.0500	1.1000	4.9068	4.9068	2.5276	2.5276	6.9250	6.2390	6.2390		1.7849	1.7849
H15	2.7739	2.8202	4.2592	2.1759	5.2521	1.0993	4.4385	4.7745	3.1006	2.5530	6.2390	5.4552	5.1609	1.7849		1.7677
H16	2.7739	2.8202	4.2592	2.1759	5.2521	1.0993	4.7745	4.4385	2.5530	3.1006	6.2390	5.1609	5.4552	1.7849	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.745	O1	C2	C4	121.745
C2	C3	C5	113.655	C2	C3	H7	107.729
C2	C3	H8	107.729	C2	C4	C6	113.655
C2	C4	H9	107.729	C2	C4	H10	107.729
C3	C2	C4	116.510	C3	C5	H11	110.954
C3	C5	H12	110.866	C3	C5	H13	110.866
C4	C6	H14	110.954	C4	C6	H15	110.866
C4	C6	H16	110.866	C5	C3	H7	111.269
C5	C3	H8	111.269	C6	C4	H9	111.269
C6	C4	H10	111.269	H7	C3	H8	104.714
H9	C4	H10	104.714	H11	C5	H12	108.501
H11	C5	H13	108.501	H12	C5	H13	107.023
H14	C6	H15	108.501	H14	C6	H16	108.501
H15	C6	H16	107.023

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

using model chemistry: PBEPBE/6-311G**

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	-0.271
2	C	0.188
3	C	-0.301
4	C	-0.301
5	C	-0.323
6	C	-0.323
7	H	0.143
8	H	0.143
9	H	0.143
10	H	0.143
11	H	0.117
12	H	0.131
13	H	0.131
14	H	0.117
15	H	0.131
16	H	0.131

<r²>	216.999
(<r²>)^1/2	14.731

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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