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	hartrees
Energy at 0K	-271.496177
Energy at 298.15K
HF Energy	-271.496177
Nuclear repulsion energy	239.311150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3039	22.57
2	A₁	3072	2955	2.28
3	A₁	3048	2932	26.49
4	A₁	1833	1763	126.65
5	A₁	1470	1414	6.84
6	A₁	1435	1380	12.98
7	A₁	1395	1342	14.51
8	A₁	1343	1292	5.60
9	A₁	1124	1081	0.92
10	A₁	1034	994	2.99
11	A₁	797	767	2.16
12	A₁	414	398	0.45
13	A₁	194	187	0.58
14	A₂	3162	3042	0.00
15	A₂	3075	2958	0.00
16	A₂	1460	1404	0.00
17	A₂	1249	1201	0.00
18	A₂	988	950	0.00
19	A₂	703	676	0.00
20	A₂	203	195	0.00
21	A₂	26	25	0.00
22	B₁	3163	3042	31.95
23	B₁	3085	2968	17.12
24	B₁	1460	1405	14.88
25	B₁	1295	1246	0.45
26	B₁	1128	1085	0.26
27	B₁	820	789	12.25
28	B₁	470	452	0.24
29	B₁	174	168	0.24
30	B₁	70	68	0.20
31	B₂	3159	3039	12.88
32	B₂	3071	2954	39.78
33	B₂	3039	2924	14.92
34	B₂	1472	1416	18.11
35	B₂	1420	1366	0.19
36	B₂	1400	1346	21.16
37	B₂	1388	1335	21.10
38	B₂	1145	1101	54.37
39	B₂	1017	978	23.84
40	B₂	987	949	8.38
41	B₂	630	606	4.29
42	B₂	308	296	13.64

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.276
C2	0.000	0.000	0.064
C3	0.000	1.290	-0.731
C4	0.000	-1.290	-0.731
C5	0.000	2.535	0.135
C6	0.000	-2.535	0.135
H7	0.875	1.268	-1.407
H8	-0.875	1.268	-1.407
H9	-0.875	-1.268	-1.407
H10	0.875	-1.268	-1.407
H11	0.000	3.445	-0.482
H12	-0.883	2.558	0.789
H13	0.883	2.558	0.789
H14	0.000	-3.445	-0.482
H15	0.883	-2.558	0.789
H16	-0.883	-2.558	0.789

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2124	2.3865	2.3865	2.7804	2.7804	3.0936	3.0936	3.0936	3.0936	3.8683	2.7494	2.7494	3.8683	2.7494	2.7494
C2	1.2124		1.5157	1.5157	2.5364	2.5364	2.1295	2.1295	2.1295	2.1295	3.4885	2.8015	2.8015	3.4885	2.8015	2.8015
C3	2.3865	1.5157		2.5806	1.5169	3.9226	1.1053	1.1053	2.7866	2.7866	2.1695	2.1677	2.1677	4.7424	4.2308	4.2308
C4	2.3865	1.5157	2.5806		3.9226	1.5169	2.7866	2.7866	1.1053	1.1053	4.7424	4.2308	4.2308	2.1695	2.1677	2.1677
C5	2.7804	2.5364	1.5169	3.9226		5.0708	2.1792	2.1792	4.1960	4.1960	1.0997	1.0995	1.0995	6.0127	5.2103	5.2103
C6	2.7804	2.5364	3.9226	1.5169	5.0708		4.1960	4.1960	2.1792	2.1792	6.0127	5.2103	5.2103	1.0997	1.0995	1.0995
H7	3.0936	2.1295	1.1053	2.7866	2.1792	4.1960		1.7496	3.0807	2.5356	2.5223	3.0946	2.5467	4.8821	4.4109	4.7484
H8	3.0936	2.1295	1.1053	2.7866	2.1792	4.1960	1.7496		2.5356	3.0807	2.5223	2.5467	3.0946	4.8821	4.7484	4.4109
H9	3.0936	2.1295	2.7866	1.1053	4.1960	2.1792	3.0807	2.5356		1.7496	4.8821	4.4109	4.7484	2.5223	3.0946	2.5467
H10	3.0936	2.1295	2.7866	1.1053	4.1960	2.1792	2.5356	3.0807	1.7496		4.8821	4.7484	4.4109	2.5223	2.5467	3.0946
H11	3.8683	3.4885	2.1695	4.7424	1.0997	6.0127	2.5223	2.5223	4.8821	4.8821		1.7848	1.7848	6.8910	6.1996	6.1996
H12	2.7494	2.8015	2.1677	4.2308	1.0995	5.2103	3.0946	2.5467	4.4109	4.7484	1.7848		1.7668	6.1996	5.4118	5.1153
H13	2.7494	2.8015	2.1677	4.2308	1.0995	5.2103	2.5467	3.0946	4.7484	4.4109	1.7848	1.7668		6.1996	5.1153	5.4118
H14	3.8683	3.4885	4.7424	2.1695	6.0127	1.0997	4.8821	4.8821	2.5223	2.5223	6.8910	6.1996	6.1996		1.7848	1.7848
H15	2.7494	2.8015	4.2308	2.1677	5.2103	1.0995	4.4109	4.7484	3.0946	2.5467	6.1996	5.4118	5.1153	1.7848		1.7668
H16	2.7494	2.8015	4.2308	2.1677	5.2103	1.0995	4.7484	4.4109	2.5467	3.0946	6.1996	5.1153	5.4118	1.7848	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.646	O1	C2	C4	121.646
C2	C3	C5	113.520	C2	C3	H7	107.649
C2	C3	H8	107.649	C2	C4	C6	113.520
C2	C4	H9	107.649	C2	C4	H10	107.649
C3	C2	C4	116.708	C3	C5	H11	111.018
C3	C5	H12	110.885	C3	C5	H13	110.885
C4	C6	H14	111.018	C4	C6	H15	110.885
C4	C6	H16	110.885	C5	C3	H7	111.448
C5	C3	H8	111.448	C6	C4	H9	111.448
C6	C4	H10	111.448	H7	C3	H8	104.643
H9	C4	H10	104.643	H11	C5	H12	108.497
H11	C5	H13	108.497	H12	C5	H13	106.923
H14	C6	H15	108.497	H14	C6	H16	108.497
H15	C6	H16	106.923

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.220
2	C	0.054
3	C	-0.117
4	C	-0.117
5	C	-0.059
6	C	-0.059
7	H	0.057
8	H	0.057
9	H	0.057
10	H	0.057
11	H	0.036
12	H	0.055
13	H	0.055
14	H	0.036
15	H	0.055
16	H	0.055

<r²>	213.978
(<r²>)^1/2	14.628

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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