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	hartrees
Energy at 0K	-271.795616
Energy at 298.15K
HF Energy	-271.795616
Nuclear repulsion energy	238.133707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3027	30.56
2	A₁	3046	2955	2.11
3	A₁	3020	2929	29.86
4	A₁	1798	1744	120.05
5	A₁	1471	1427	6.03
6	A₁	1436	1393	11.65
7	A₁	1399	1357	9.10
8	A₁	1344	1304	7.68
9	A₁	1111	1078	1.54
10	A₁	1023	992	1.89
11	A₁	783	760	1.76
12	A₁	408	396	0.50
13	A₁	195	190	0.53
14	A₂	3125	3031	0.00
15	A₂	3036	2945	0.00
16	A₂	1462	1418	0.00
17	A₂	1251	1213	0.00
18	A₂	993	963	0.00
19	A₂	708	687	0.00
20	A₂	208	202	0.00
21	A₂	29	29	0.00
22	B₁	3125	3031	42.45
23	B₁	3048	2957	22.80
24	B₁	1462	1418	11.85
25	B₁	1296	1257	0.55
26	B₁	1129	1095	0.19
27	B₁	821	796	10.19
28	B₁	470	456	0.11
29	B₁	182	177	0.28
30	B₁	69	67	0.18
31	B₂	3120	3026	14.48
32	B₂	3046	2954	44.13
33	B₂	3010	2920	13.92
34	B₂	1472	1428	12.66
35	B₂	1422	1379	1.54
36	B₂	1398	1356	0.02
37	B₂	1381	1339	29.12
38	B₂	1137	1103	63.92
39	B₂	1007	977	14.77
40	B₂	972	943	18.51
41	B₂	622	604	4.18
42	B₂	310	301	13.10

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.283
C2	0.000	0.000	0.067
C3	0.000	1.298	-0.733
C4	0.000	-1.298	-0.733
C5	0.000	2.554	0.133
C6	0.000	-2.554	0.133
H7	0.876	1.276	-1.408
H8	-0.876	1.276	-1.408
H9	-0.876	-1.276	-1.408
H10	0.876	-1.276	-1.408
H11	0.000	3.461	-0.491
H12	-0.885	2.580	0.787
H13	0.885	2.580	0.787
H14	0.000	-3.461	-0.491
H15	0.885	-2.580	0.787
H16	-0.885	-2.580	0.787

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2160	2.3981	2.3981	2.8007	2.8007	3.1050	3.1050	3.1050	3.1050	3.8889	2.7725	2.7725	3.8889	2.7725	2.7725
C2	1.2160		1.5248	1.5248	2.5545	2.5545	2.1386	2.1386	2.1386	2.1386	3.5053	2.8212	2.8212	3.5053	2.8212	2.8212
C3	2.3981	1.5248		2.5953	1.5259	3.9476	1.1063	1.1063	2.8014	2.8014	2.1764	2.1771	2.1771	4.7643	4.2583	4.2583
C4	2.3981	1.5248	2.5953		3.9476	1.5259	2.8014	2.8014	1.1063	1.1063	4.7643	4.2583	4.2583	2.1764	2.1771	2.1771
C5	2.8007	2.5545	1.5259	3.9476		5.1073	2.1854	2.1854	4.2203	4.2203	1.1010	1.1005	1.1005	6.0465	5.2505	5.2505
C6	2.8007	2.5545	3.9476	1.5259	5.1073		4.2203	4.2203	2.1854	2.1854	6.0465	5.2505	5.2505	1.1010	1.1005	1.1005
H7	3.1050	2.1386	1.1063	2.8014	2.1854	4.2203		1.7524	3.0959	2.5523	2.5260	3.1019	2.5537	4.9035	4.4376	4.7742
H8	3.1050	2.1386	1.1063	2.8014	2.1854	4.2203	1.7524		2.5523	3.0959	2.5260	2.5537	3.1019	4.9035	4.7742	4.4376
H9	3.1050	2.1386	2.8014	1.1063	4.2203	2.1854	3.0959	2.5523		1.7524	4.9035	4.4376	4.7742	2.5260	3.1019	2.5537
H10	3.1050	2.1386	2.8014	1.1063	4.2203	2.1854	2.5523	3.0959	1.7524		4.9035	4.7742	4.4376	2.5260	2.5537	3.1019
H11	3.8889	3.5053	2.1764	4.7643	1.1010	6.0465	2.5260	2.5260	4.9035	4.9035		1.7865	1.7865	6.9210	6.2376	6.2376
H12	2.7725	2.8212	2.1771	4.2583	1.1005	5.2505	3.1019	2.5537	4.4376	4.7742	1.7865		1.7695	6.2376	5.4556	5.1606
H13	2.7725	2.8212	2.1771	4.2583	1.1005	5.2505	2.5537	3.1019	4.7742	4.4376	1.7865	1.7695		6.2376	5.1606	5.4556
H14	3.8889	3.5053	4.7643	2.1764	6.0465	1.1010	4.9035	4.9035	2.5260	2.5260	6.9210	6.2376	6.2376		1.7865	1.7865
H15	2.7725	2.8212	4.2583	2.1771	5.2505	1.1005	4.4376	4.7742	3.1019	2.5537	6.2376	5.4556	5.1606	1.7865		1.7695
H16	2.7725	2.8212	4.2583	2.1771	5.2505	1.1005	4.7742	4.4376	2.5537	3.1019	6.2376	5.1606	5.4556	1.7865	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.673	O1	C2	C4	121.673
C2	C3	C5	113.725	C2	C3	H7	107.687
C2	C3	H8	107.687	C2	C4	C6	113.725
C2	C4	H9	107.687	C2	C4	H10	107.687
C3	C2	C4	116.654	C3	C5	H11	110.854
C3	C5	H12	110.940	C3	C5	H13	110.940
C4	C6	H14	110.854	C4	C6	H15	110.940
C4	C6	H16	110.940	C5	C3	H7	111.256
C5	C3	H8	111.256	C6	C4	H9	111.256
C6	C4	H10	111.256	H7	C3	H8	104.750
H9	C4	H10	104.750	H11	C5	H12	108.482
H11	C5	H13	108.482	H12	C5	H13	107.014
H14	C6	H15	108.482	H14	C6	H16	108.482
H15	C6	H16	107.014

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.210
2	C	0.042
3	C	-0.054
4	C	-0.054
5	C	0.009
6	C	0.009
7	H	0.029
8	H	0.029
9	H	0.029
10	H	0.029
11	H	0.010
12	H	0.030
13	H	0.030
14	H	0.010
15	H	0.030
16	H	0.030

<r²>	216.482
(<r²>)^1/2	14.713

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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