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	hartrees
Energy at 0K	-271.799312
Energy at 298.15K
HF Energy	-271.799312
Nuclear repulsion energy	238.362150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3132	3010	33.04
2	A₁	3060	2940	2.52
3	A₁	3029	2910	27.80
4	A₁	1807	1737	109.32
5	A₁	1513	1454	6.09
6	A₁	1475	1417	11.64
7	A₁	1429	1373	8.66
8	A₁	1361	1308	7.11
9	A₁	1119	1075	2.05
10	A₁	1022	982	1.67
11	A₁	784	753	1.58
12	A₁	408	392	0.42
13	A₁	195	187	0.56
14	A₂	3138	3015	0.00
15	A₂	3046	2927	0.00
16	A₂	1507	1448	0.00
17	A₂	1267	1217	0.00
18	A₂	1004	965	0.00
19	A₂	715	687	0.00
20	A₂	209	201	0.00
21	A₂	23	22	0.00
22	B₁	3139	3016	45.70
23	B₁	3058	2938	23.64
24	B₁	1507	1448	10.62
25	B₁	1308	1256	0.82
26	B₁	1143	1099	0.09
27	B₁	824	791	10.82
28	B₁	466	447	0.03
29	B₁	186	179	0.32
30	B₁	63	61	0.17
31	B₂	3132	3009	14.62
32	B₂	3060	2940	43.92
33	B₂	3019	2901	11.25
34	B₂	1513	1454	9.51
35	B₂	1462	1405	2.57
36	B₂	1428	1372	0.28
37	B₂	1394	1339	28.11
38	B₂	1143	1098	69.77
39	B₂	1014	974	11.28
40	B₂	969	931	18.81
41	B₂	624	600	3.87
42	B₂	309	297	13.41

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.284
C2	0.000	0.000	0.067
C3	0.000	1.298	-0.735
C4	0.000	-1.298	-0.735
C5	0.000	2.553	0.134
C6	0.000	-2.553	0.134
H7	0.872	1.280	-1.405
H8	-0.872	1.280	-1.405
H9	-0.872	-1.280	-1.405
H10	0.872	-1.280	-1.405
H11	0.000	3.454	-0.487
H12	-0.880	2.579	0.782
H13	0.880	2.579	0.782
H14	0.000	-3.454	-0.487
H15	0.880	-2.579	0.782
H16	-0.880	-2.579	0.782

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2175	2.4002	2.4002	2.8003	2.8003	3.1028	3.1028	3.1028	3.1028	3.8814	2.7706	2.7706	3.8814	2.7706	2.7706
C2	1.2175		1.5254	1.5254	2.5540	2.5540	2.1360	2.1360	2.1360	2.1360	3.4978	2.8171	2.8171	3.4978	2.8171	2.8171
C3	2.4002	1.5254		2.5955	1.5266	3.9476	1.0994	1.0994	2.8020	2.8020	2.1701	2.1717	2.1717	4.7579	4.2548	4.2548
C4	2.4002	1.5254	2.5955		3.9476	1.5266	2.8020	2.8020	1.0994	1.0994	4.7579	4.2548	4.2548	2.1701	2.1717	2.1717
C5	2.8003	2.5540	1.5266	3.9476		5.1062	2.1791	2.1791	4.2210	4.2210	1.0938	1.0931	1.0931	6.0388	5.2470	5.2470
C6	2.8003	2.5540	3.9476	1.5266	5.1062		4.2210	4.2210	2.1791	2.1791	6.0388	5.2470	5.2470	1.0938	1.0931	1.0931
H7	3.1028	2.1360	1.0994	2.8020	2.1791	4.2210		1.7433	3.0966	2.5593	2.5156	3.0882	2.5436	4.8996	4.4351	4.7683
H8	3.1028	2.1360	1.0994	2.8020	2.1791	4.2210	1.7433		2.5593	3.0966	2.5156	2.5436	3.0882	4.8996	4.7683	4.4351
H9	3.1028	2.1360	2.8020	1.0994	4.2210	2.1791	3.0966	2.5593		1.7433	4.8996	4.4351	4.7683	2.5156	3.0882	2.5436
H10	3.1028	2.1360	2.8020	1.0994	4.2210	2.1791	2.5593	3.0966	1.7433		4.8996	4.7683	4.4351	2.5156	2.5436	3.0882
H11	3.8814	3.4978	2.1701	4.7579	1.0938	6.0388	2.5156	2.5156	4.8996	4.8996		1.7748	1.7748	6.9074	6.2270	6.2270
H12	2.7706	2.8171	2.1717	4.2548	1.0931	5.2470	3.0882	2.5436	4.4351	4.7683	1.7748		1.7594	6.2270	5.4494	5.1576
H13	2.7706	2.8171	2.1717	4.2548	1.0931	5.2470	2.5436	3.0882	4.7683	4.4351	1.7748	1.7594		6.2270	5.1576	5.4494
H14	3.8814	3.4978	4.7579	2.1701	6.0388	1.0938	4.8996	4.8996	2.5156	2.5156	6.9074	6.2270	6.2270		1.7748	1.7748
H15	2.7706	2.8171	4.2548	2.1717	5.2470	1.0931	4.4351	4.7683	3.0882	2.5436	6.2270	5.4494	5.1576	1.7748		1.7594
H16	2.7706	2.8171	4.2548	2.1717	5.2470	1.0931	4.7683	4.4351	2.5436	3.0882	6.2270	5.1576	5.4494	1.7748	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.705	O1	C2	C4	121.705
C2	C3	C5	113.612	C2	C3	H7	107.828
C2	C3	H8	107.828	C2	C4	C6	113.612
C2	C4	H9	107.828	C2	C4	H10	107.828
C3	C2	C4	116.591	C3	C5	H11	110.734
C3	C5	H12	110.906	C3	C5	H13	110.906
C4	C6	H14	110.734	C4	C6	H15	110.906
C4	C6	H16	110.906	C5	C3	H7	111.113
C5	C3	H8	111.113	C6	C4	H9	111.113
C6	C4	H10	111.113	H7	C3	H8	104.902
H9	C4	H10	104.902	H11	C5	H12	108.499
H11	C5	H13	108.499	H12	C5	H13	107.177
H14	C6	H15	108.499	H14	C6	H16	108.499
H15	C6	H16	107.177

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

using model chemistry: B3LYPultrafine/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	-0.444
2	C	0.432
3	C	-0.260
4	C	-0.260
5	C	-0.306
6	C	-0.306
7	H	0.117
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.096
12	H	0.121
13	H	0.121
14	H	0.096
15	H	0.121
16	H	0.121

<r²>	216.032
(<r²>)^1/2	14.698

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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