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	hartrees
Energy at 0K	-271.580339
Energy at 298.15K
HF Energy	-271.580339
Nuclear repulsion energy	240.009320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3014	24.83
2	A₁	3061	2944	1.87
3	A₁	3039	2923	22.83
4	A₁	1810	1741	137.80
5	A₁	1492	1435	7.52
6	A₁	1453	1398	20.25
7	A₁	1410	1356	12.43
8	A₁	1354	1302	5.46
9	A₁	1123	1080	2.11
10	A₁	1031	992	2.26
11	A₁	793	763	2.74
12	A₁	411	395	0.48
13	A₁	193	185	1.02
14	A₂	3138	3018	0.00
15	A₂	3057	2940	0.00
16	A₂	1483	1426	0.00
17	A₂	1261	1213	0.00
18	A₂	998	960	0.00
19	A₂	704	677	0.00
20	A₂	197	189	0.00
21	A₂	37	35	0.00
22	B₁	3139	3019	36.93
23	B₁	3068	2951	12.60
24	B₁	1483	1427	16.18
25	B₁	1307	1257	0.31
26	B₁	1139	1096	0.10
27	B₁	821	789	10.76
28	B₁	467	449	0.01
29	B₁	175	168	0.33
30	B₁	71	68	0.35
31	B₂	3134	3014	11.84
32	B₂	3060	2943	42.75
33	B₂	3029	2914	16.74
34	B₂	1492	1435	13.74
35	B₂	1439	1384	2.31
36	B₂	1409	1355	0.35
37	B₂	1394	1340	42.29
38	B₂	1146	1102	52.87
39	B₂	1013	974	16.71
40	B₂	981	944	16.90
41	B₂	627	603	3.53
42	B₂	305	293	12.49

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.073
C3	0.000	1.284	-0.726
C4	0.000	-1.284	-0.726
C5	0.000	2.536	0.126
C6	0.000	-2.536	0.126
H7	0.868	1.257	-1.394
H8	-0.868	1.257	-1.394
H9	-0.868	-1.257	-1.394
H10	0.868	-1.257	-1.394
H11	0.000	3.429	-0.500
H12	-0.877	2.567	0.772
H13	0.877	2.567	0.772
H14	0.000	-3.429	-0.500
H15	0.877	-2.567	0.772
H16	-0.877	-2.567	0.772

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2075	2.3823	2.3823	2.7868	2.7868	3.0802	3.0802	3.0802	3.0802	3.8640	2.7602	2.7602	3.8640	2.7602	2.7602
C2	1.2075		1.5123	1.5123	2.5367	2.5367	2.1182	2.1182	2.1182	2.1182	3.4767	2.8015	2.8015	3.4767	2.8015	2.8015
C3	2.3823	1.5123		2.5677	1.5144	3.9138	1.0958	1.0958	2.7671	2.7671	2.1571	2.1589	2.1589	4.7184	4.2243	4.2243
C4	2.3823	1.5123	2.5677		3.9138	1.5144	2.7671	2.7671	1.0958	1.0958	4.7184	4.2243	4.2243	2.1571	2.1589	2.1589
C5	2.7868	2.5367	1.5144	3.9138		5.0723	2.1677	2.1677	4.1775	4.1775	1.0905	1.0899	1.0899	5.9980	5.2184	5.2184
C6	2.7868	2.5367	3.9138	1.5144	5.0723		4.1775	4.1775	2.1677	2.1677	5.9980	5.2184	5.2184	1.0905	1.0899	1.0899
H7	3.0802	2.1182	1.0958	2.7671	2.1677	4.1775		1.7369	3.0559	2.5143	2.5040	3.0748	2.5314	4.8491	4.3952	4.7290
H8	3.0802	2.1182	1.0958	2.7671	2.1677	4.1775	1.7369		2.5143	3.0559	2.5040	2.5314	3.0748	4.8491	4.7290	4.3952
H9	3.0802	2.1182	2.7671	1.0958	4.1775	2.1677	3.0559	2.5143		1.7369	4.8491	4.3952	4.7290	2.5040	3.0748	2.5314
H10	3.0802	2.1182	2.7671	1.0958	4.1775	2.1677	2.5143	3.0559	1.7369		4.8491	4.7290	4.3952	2.5040	2.5314	3.0748
H11	3.8640	3.4767	2.1571	4.7184	1.0905	5.9980	2.5040	2.5040	4.8491	4.8491		1.7694	1.7694	6.8582	6.1923	6.1923
H12	2.7602	2.8015	2.1589	4.2243	1.0899	5.2184	3.0748	2.5314	4.3952	4.7290	1.7694		1.7538	6.1923	5.4258	5.1346
H13	2.7602	2.8015	2.1589	4.2243	1.0899	5.2184	2.5314	3.0748	4.7290	4.3952	1.7694	1.7538		6.1923	5.1346	5.4258
H14	3.8640	3.4767	4.7184	2.1571	5.9980	1.0905	4.8491	4.8491	2.5040	2.5040	6.8582	6.1923	6.1923		1.7694	1.7694
H15	2.7602	2.8015	4.2243	2.1589	5.2184	1.0899	4.3952	4.7290	3.0748	2.5314	6.1923	5.4258	5.1346	1.7694		1.7538
H16	2.7602	2.8015	4.2243	2.1589	5.2184	1.0899	4.7290	4.3952	2.5314	3.0748	6.1923	5.1346	5.4258	1.7694	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.902	O1	C2	C4	121.902
C2	C3	C5	113.879	C2	C3	H7	107.539
C2	C3	H8	107.539	C2	C4	C6	113.879
C2	C4	H9	107.539	C2	C4	H10	107.539
C3	C2	C4	116.195	C3	C5	H11	110.753
C3	C5	H12	110.930	C3	C5	H13	110.930
C4	C6	H14	110.753	C4	C6	H15	110.930
C4	C6	H16	110.930	C5	C3	H7	111.274
C5	C3	H8	111.274	C6	C4	H9	111.274
C6	C4	H10	111.274	H7	C3	H8	104.842
H9	C4	H10	104.842	H11	C5	H12	108.486
H11	C5	H13	108.486	H12	C5	H13	107.133
H14	C6	H15	108.486	H14	C6	H16	108.486
H15	C6	H16	107.133

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-0.793
2	C	0.808
3	C	-0.288
4	C	-0.288
5	C	-0.728
6	C	-0.728
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.186
11	H	0.201
12	H	0.218
13	H	0.218
14	H	0.201
15	H	0.218
16	H	0.218

<r²>	213.614
(<r²>)^1/2	14.616

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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