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	hartrees
Energy at 0K	-271.404397
Energy at 298.15K
HF Energy	-271.404397
Nuclear repulsion energy	238.635817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3032	28.13
2	A₁	3082	2948	2.48
3	A₁	3051	2919	25.14
4	A₁	1753	1677	83.96
5	A₁	1543	1476	11.45
6	A₁	1507	1442	27.56
7	A₁	1466	1402	12.11
8	A₁	1388	1328	9.47
9	A₁	1149	1099	3.04
10	A₁	1064	1018	4.91
11	A₁	807	772	1.54
12	A₁	424	405	0.30
13	A₁	199	191	0.74
14	A₂	3174	3037	0.00
15	A₂	3079	2945	0.00
16	A₂	1536	1470	0.00
17	A₂	1291	1235	0.00
18	A₂	1041	995	0.00
19	A₂	746	714	0.00
20	A₂	191	183	0.00
21	A₂	25	24	0.00
22	B₁	3175	3037	41.43
23	B₁	3090	2956	18.24
24	B₁	1537	1470	19.12
25	B₁	1332	1274	0.84
26	B₁	1173	1122	0.45
27	B₁	850	813	17.35
28	B₁	480	459	0.36
29	B₁	165	158	0.25
30	B₁	67	64	0.22
31	B₂	3169	3032	15.44
32	B₂	3081	2948	42.49
33	B₂	3043	2910	14.14
34	B₂	1542	1475	13.10
35	B₂	1496	1431	1.91
36	B₂	1466	1402	15.21
37	B₂	1413	1351	39.51
38	B₂	1183	1131	61.64
39	B₂	1064	1018	0.87
40	B₂	1002	958	22.10
41	B₂	641	613	3.41
42	B₂	316	303	14.66

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.293
C2	0.000	0.000	0.054
C3	0.000	1.290	-0.737
C4	0.000	-1.290	-0.737
C5	0.000	2.538	0.135
C6	0.000	-2.538	0.135
H7	0.874	1.279	-1.406
H8	-0.874	1.279	-1.406
H9	-0.874	-1.279	-1.406
H10	0.874	-1.279	-1.406
H11	0.000	3.444	-0.479
H12	-0.879	2.559	0.785
H13	0.879	2.559	0.785
H14	0.000	-3.444	-0.479
H15	0.879	-2.559	0.785
H16	-0.879	-2.559	0.785

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2387	2.4058	2.4058	2.7898	2.7898	3.1120	3.1120	3.1120	3.1120	3.8729	2.7528	2.7528	3.8729	2.7528	2.7528
C2	1.2387		1.5139	1.5139	2.5395	2.5395	2.1289	2.1289	2.1289	2.1289	3.4847	2.8024	2.8024	3.4847	2.8024	2.8024
C3	2.4058	1.5139		2.5808	1.5226	3.9268	1.1005	1.1005	2.7949	2.7949	2.1686	2.1678	2.1678	4.7410	4.2315	4.2315
C4	2.4058	1.5139	2.5808		3.9268	1.5226	2.7949	2.7949	1.1005	1.1005	4.7410	4.2315	4.2315	2.1686	2.1678	2.1678
C5	2.7898	2.5395	1.5226	3.9268		5.0764	2.1739	2.1739	4.2082	4.2082	1.0942	1.0937	1.0937	6.0133	5.2128	5.2128
C6	2.7898	2.5395	3.9268	1.5226	5.0764		4.2082	4.2082	2.1739	2.1739	6.0133	5.2128	5.2128	1.0942	1.0937	1.0937
H7	3.1120	2.1289	1.1005	2.7949	2.1739	4.2082		1.7478	3.0977	2.5576	2.5118	3.0844	2.5376	4.8912	4.4189	4.7540
H8	3.1120	2.1289	1.1005	2.7949	2.1739	4.2082	1.7478		2.5576	3.0977	2.5118	2.5376	3.0844	4.8912	4.7540	4.4189
H9	3.1120	2.1289	2.7949	1.1005	4.2082	2.1739	3.0977	2.5576		1.7478	4.8912	4.4189	4.7540	2.5118	3.0844	2.5376
H10	3.1120	2.1289	2.7949	1.1005	4.2082	2.1739	2.5576	3.0977	1.7478		4.8912	4.7540	4.4189	2.5118	2.5376	3.0844
H11	3.8729	3.4847	2.1686	4.7410	1.0942	6.0133	2.5118	2.5118	4.8912	4.8912		1.7763	1.7763	6.8872	6.1966	6.1966
H12	2.7528	2.8024	2.1678	4.2315	1.0937	5.2128	3.0844	2.5376	4.4189	4.7540	1.7763		1.7589	6.1966	5.4110	5.1172
H13	2.7528	2.8024	2.1678	4.2315	1.0937	5.2128	2.5376	3.0844	4.7540	4.4189	1.7763	1.7589		6.1966	5.1172	5.4110
H14	3.8729	3.4847	4.7410	2.1686	6.0133	1.0942	4.8912	4.8912	2.5118	2.5118	6.8872	6.1966	6.1966		1.7763	1.7763
H15	2.7528	2.8024	4.2315	2.1678	5.2128	1.0937	4.4189	4.7540	3.0844	2.5376	6.1966	5.4110	5.1172	1.7763		1.7589
H16	2.7528	2.8024	4.2315	2.1678	5.2128	1.0937	4.7540	4.4189	2.5376	3.0844	6.1966	5.1172	5.4110	1.7763	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.532	O1	C2	C4	121.532
C2	C3	C5	113.503	C2	C3	H7	107.987
C2	C3	H8	107.987	C2	C4	C6	113.503
C2	C4	H9	107.987	C2	C4	H10	107.987
C3	C2	C4	116.936	C3	C5	H11	110.869
C3	C5	H12	110.841	C3	C5	H13	110.841
C4	C6	H14	110.869	C4	C6	H15	110.841
C4	C6	H16	110.841	C5	C3	H7	110.911
C5	C3	H8	110.911	C6	C4	H9	110.911
C6	C4	H10	110.911	H7	C3	H8	105.140
H9	C4	H10	105.140	H11	C5	H12	108.558
H11	C5	H13	108.558	H12	C5	H13	107.052
H14	C6	H15	108.558	H14	C6	H16	108.558
H15	C6	H16	107.052

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

using model chemistry: HSEh1PBE/6-31G

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	-0.428
2	C	0.387
3	C	-0.400
4	C	-0.400
5	C	-0.472
6	C	-0.472
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.186
11	H	0.157
12	H	0.182
13	H	0.182
14	H	0.157
15	H	0.182
16	H	0.182

<r²>	214.664
(<r²>)^1/2	14.651

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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