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	hartrees
Energy at 0K	-50.246938
Energy at 298.15K
HF Energy	-50.246938
Nuclear repulsion energy	132.217654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	3019	56.79
2	A₁	3056	2951	0.35
3	A₁	3036	2932	42.48
4	A₁	1782	1720	134.28
5	A₁	1498	1447	11.89
6	A₁	1468	1417	15.37
7	A₁	1413	1365	12.72
8	A₁	1345	1299	3.35
9	A₁	1105	1067	2.46
10	A₁	1009	974	3.41
11	A₁	774	747	1.81
12	A₁	396	383	0.38
13	A₁	187	181	0.82
14	A₂	3137	3030	0.00
15	A₂	3060	2955	0.00
16	A₂	1490	1439	0.00
17	A₂	1254	1211	0.00
18	A₂	992	958	0.00
19	A₂	692	668	0.00
20	A₂	198	191	0.00
21	A₂	6	6	0.00
22	B₁	3138	3030	90.62
23	B₁	3071	2966	37.49
24	B₁	1491	1440	14.71
25	B₁	1299	1254	0.98
26	B₁	1122	1083	0.32
27	B₁	803	776	15.38
28	B₁	457	441	0.16
29	B₁	180	173	0.40
30	B₁	64	62	0.32
31	B₂	3125	3018	20.30
32	B₂	3055	2951	65.58
33	B₂	3026	2922	13.41
34	B₂	1499	1447	10.05
35	B₂	1456	1406	2.91
36	B₂	1414	1365	0.72
37	B₂	1386	1338	28.64
38	B₂	1126	1087	62.24
39	B₂	1002	968	10.47
40	B₂	956	924	17.48
41	B₂	608	588	3.89
42	B₂	296	286	11.39

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.305
C2	0.000	0.000	0.074
C3	0.000	1.309	-0.743
C4	0.000	-1.309	-0.743
C5	0.000	2.582	0.130
C6	0.000	-2.582	0.130
H7	0.880	1.287	-1.413
H8	-0.880	1.287	-1.413
H9	-0.880	-1.287	-1.413
H10	0.880	-1.287	-1.413
H11	0.000	3.485	-0.503
H12	-0.888	2.609	0.783
H13	0.888	2.609	0.783
H14	0.000	-3.485	-0.503
H15	0.888	-2.609	0.783
H16	-0.888	-2.609	0.783

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2304	2.4303	2.4303	2.8362	2.8362	3.1335	3.1335	3.1335	3.1335	3.9263	2.8052	2.8052	3.9263	2.8052	2.8052
C2	1.2304		1.5432	1.5432	2.5822	2.5822	2.1550	2.1550	2.1550	2.1550	3.5330	2.8458	2.8458	3.5330	2.8458	2.8458
C3	2.4303	1.5432		2.6182	1.5433	3.9875	1.1066	1.1066	2.8221	2.8221	2.1896	2.1923	2.1923	4.8006	4.2976	4.2976
C4	2.4303	1.5432	2.6182		3.9875	1.5433	2.8221	2.8221	1.1066	1.1066	4.8006	4.2976	4.2976	2.1896	2.1923	2.1923
C5	2.8362	2.5822	1.5433	3.9875		5.1633	2.1984	2.1984	4.2573	4.2573	1.1036	1.1021	1.1021	6.1001	5.3065	5.3065
C6	2.8362	2.5822	3.9875	1.5433	5.1633		4.2573	4.2573	2.1984	2.1984	6.1001	5.3065	5.3065	1.1036	1.1021	1.1021
H7	3.1335	2.1550	1.1066	2.8221	2.1984	4.2573		1.7605	3.1186	2.5742	2.5370	3.1139	2.5632	4.9377	4.4726	4.8094
H8	3.1335	2.1550	1.1066	2.8221	2.1984	4.2573	1.7605		2.5742	3.1186	2.5370	2.5632	3.1139	4.9377	4.8094	4.4726
H9	3.1335	2.1550	2.8221	1.1066	4.2573	2.1984	3.1186	2.5742		1.7605	4.9377	4.4726	4.8094	2.5370	3.1139	2.5632
H10	3.1335	2.1550	2.8221	1.1066	4.2573	2.1984	2.5742	3.1186	1.7605		4.9377	4.8094	4.4726	2.5370	2.5632	3.1139
H11	3.9263	3.5330	2.1896	4.8006	1.1036	6.1001	2.5370	2.5370	4.9377	4.9377		1.7913	1.7913	6.9710	6.2918	6.2918
H12	2.8052	2.8458	2.1923	4.2976	1.1021	5.3065	3.1139	2.5632	4.4726	4.8094	1.7913		1.7758	6.2918	5.5124	5.2185
H13	2.8052	2.8458	2.1923	4.2976	1.1021	5.3065	2.5632	3.1139	4.8094	4.4726	1.7913	1.7758		6.2918	5.2185	5.5124
H14	3.9263	3.5330	4.8006	2.1896	6.1001	1.1036	4.9377	4.9377	2.5370	2.5370	6.9710	6.2918	6.2918		1.7913	1.7913
H15	2.8052	2.8458	4.2976	2.1923	5.3065	1.1021	4.4726	4.8094	3.1139	2.5632	6.2918	5.5124	5.2185	1.7913		1.7758
H16	2.8052	2.8458	4.2976	2.1923	5.3065	1.1021	4.8094	4.4726	2.5632	3.1139	6.2918	5.2185	5.5124	1.7913	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.976	O1	C2	C4	121.976
C2	C3	C5	113.566	C2	C3	H7	107.693
C2	C3	H8	107.693	C2	C4	C6	113.566
C2	C4	H9	107.693	C2	C4	H10	107.693
C3	C2	C4	116.049	C3	C5	H11	110.527
C3	C5	H12	110.829	C3	C5	H13	110.829
C4	C6	H14	110.527	C4	C6	H15	110.829
C4	C6	H16	110.829	C5	C3	H7	111.045
C5	C3	H8	111.045	C6	C4	H9	111.045
C6	C4	H10	111.045	H7	C3	H8	105.391
H9	C4	H10	105.391	H11	C5	H12	108.608
H11	C5	H13	108.608	H12	C5	H13	107.339
H14	C6	H15	108.608	H14	C6	H16	108.608
H15	C6	H16	107.339

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

using model chemistry: B3LYP/CEP-31G*

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	-0.078
2	C	-0.244
3	C	-0.144
4	C	-0.144
5	C	-0.429
6	C	-0.429
7	H	0.128
8	H	0.128
9	H	0.128
10	H	0.128
11	H	0.169
12	H	0.155
13	H	0.155
14	H	0.169
15	H	0.155
16	H	0.155

<r²>	180.809
(<r²>)^1/2	13.447

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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