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	hartrees
Energy at 0K	-271.480871
Energy at 298.15K
HF Energy	-271.480871
Nuclear repulsion energy	239.394454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3012	27.57
2	A₁	3087	2936	2.74
3	A₁	3058	2908	25.28
4	A₁	1844	1754	112.98
5	A₁	1525	1450	8.18
6	A₁	1489	1416	14.45
7	A₁	1440	1369	13.45
8	A₁	1373	1305	5.71
9	A₁	1135	1080	1.57
10	A₁	1041	990	2.77
11	A₁	799	760	1.94
12	A₁	414	394	0.39
13	A₁	195	185	0.58
14	A₂	3173	3017	0.00
15	A₂	3082	2931	0.00
16	A₂	1519	1445	0.00
17	A₂	1276	1213	0.00
18	A₂	1010	960	0.00
19	A₂	717	682	0.00
20	A₂	203	193	0.00
21	A₂	34	33	0.00
22	B₁	3173	3018	38.14
23	B₁	3093	2941	19.36
24	B₁	1520	1445	14.63
25	B₁	1320	1256	0.75
26	B₁	1152	1095	0.12
27	B₁	830	789	13.03
28	B₁	469	446	0.10
29	B₁	178	169	0.28
30	B₁	70	67	0.17
31	B₂	3167	3012	14.27
32	B₂	3087	2936	40.58
33	B₂	3049	2899	11.96
34	B₂	1525	1450	12.57
35	B₂	1476	1404	3.17
36	B₂	1439	1369	0.02
37	B₂	1415	1345	41.38
38	B₂	1157	1100	62.28
39	B₂	1027	977	12.60
40	B₂	992	943	15.31
41	B₂	632	601	3.99
42	B₂	310	295	13.61

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.277
C2	0.000	0.000	0.063
C3	0.000	1.291	-0.734
C4	0.000	-1.291	-0.734
C5	0.000	2.535	0.137
C6	0.000	-2.535	0.137
H7	0.872	1.275	-1.404
H8	-0.872	1.275	-1.404
H9	-0.872	-1.275	-1.404
H10	0.872	-1.275	-1.404
H11	0.000	3.441	-0.477
H12	-0.880	2.556	0.786
H13	0.880	2.556	0.786
H14	0.000	-3.441	-0.477
H15	0.880	-2.556	0.786
H16	-0.880	-2.556	0.786

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2133	2.3897	2.3897	2.7796	2.7796	3.0941	3.0941	3.0941	3.0941	3.8621	2.7471	2.7471	3.8621	2.7471	2.7471
C2	1.2133		1.5176	1.5176	2.5364	2.5364	2.1307	2.1307	2.1307	2.1307	3.4830	2.7980	2.7980	3.4830	2.7980	2.7980
C3	2.3897	1.5176		2.5823	1.5190	3.9244	1.0998	1.0998	2.7919	2.7919	2.1650	2.1645	2.1645	4.7390	4.2290	4.2290
C4	2.3897	1.5176	2.5823		3.9244	1.5190	2.7919	2.7919	1.0998	1.0998	4.7390	4.2290	4.2290	2.1650	2.1645	2.1645
C5	2.7796	2.5364	1.5190	3.9244		5.0706	2.1736	2.1736	4.2018	4.2018	1.0943	1.0936	1.0936	6.0076	5.2071	5.2071
C6	2.7796	2.5364	3.9244	1.5190	5.0706		4.2018	4.2018	2.1736	2.1736	6.0076	5.2071	5.2071	1.0943	1.0936	1.0936
H7	3.0941	2.1307	1.0998	2.7919	2.1736	4.2018		1.7439	3.0894	2.5501	2.5121	3.0834	2.5374	4.8846	4.4128	4.7478
H8	3.0941	2.1307	1.0998	2.7919	2.1736	4.2018	1.7439		2.5501	3.0894	2.5121	2.5374	3.0834	4.8846	4.7478	4.4128
H9	3.0941	2.1307	2.7919	1.0998	4.2018	2.1736	3.0894	2.5501		1.7439	4.8846	4.4128	4.7478	2.5121	3.0834	2.5374
H10	3.0941	2.1307	2.7919	1.0998	4.2018	2.1736	2.5501	3.0894	1.7439		4.8846	4.7478	4.4128	2.5121	2.5374	3.0834
H11	3.8621	3.4830	2.1650	4.7390	1.0943	6.0076	2.5121	2.5121	4.8846	4.8846		1.7759	1.7759	6.8817	6.1911	6.1911
H12	2.7471	2.7980	2.1645	4.2290	1.0936	5.2071	3.0834	2.5374	4.4128	4.7478	1.7759		1.7599	6.1911	5.4059	5.1115
H13	2.7471	2.7980	2.1645	4.2290	1.0936	5.2071	2.5374	3.0834	4.7478	4.4128	1.7759	1.7599		6.1911	5.1115	5.4059
H14	3.8621	3.4830	4.7390	2.1650	6.0076	1.0943	4.8846	4.8846	2.5121	2.5121	6.8817	6.1911	6.1911		1.7759	1.7759
H15	2.7471	2.7980	4.2290	2.1645	5.2071	1.0936	4.4128	4.7478	3.0834	2.5374	6.1911	5.4059	5.1115	1.7759		1.7599
H16	2.7471	2.7980	4.2290	2.1645	5.2071	1.0936	4.7478	4.4128	2.5374	3.0834	6.1911	5.1115	5.4059	1.7759	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.704	O1	C2	C4	121.704
C2	C3	C5	113.286	C2	C3	H7	107.919
C2	C3	H8	107.919	C2	C4	C6	113.286
C2	C4	H9	107.919	C2	C4	H10	107.919
C3	C2	C4	116.592	C3	C5	H11	110.834
C3	C5	H12	110.842	C3	C5	H13	110.842
C4	C6	H14	110.834	C4	C6	H15	110.842
C4	C6	H16	110.842	C5	C3	H7	111.195
C5	C3	H8	111.195	C6	C4	H9	111.195
C6	C4	H10	111.195	H7	C3	H8	104.909
H9	C4	H10	104.909	H11	C5	H12	108.526
H11	C5	H13	108.526	H12	C5	H13	107.152
H14	C6	H15	108.526	H14	C6	H16	108.526
H15	C6	H16	107.152

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	-0.441
2	C	0.460
3	C	-0.414
4	C	-0.414
5	C	-0.508
6	C	-0.508
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.186
11	H	0.166
12	H	0.187
13	H	0.187
14	H	0.166
15	H	0.187
16	H	0.187

<r²>	213.782
(<r²>)^1/2	14.621

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)