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	hartrees
Energy at 0K	-271.669263
Energy at 298.15K
HF Energy	-271.669263
Nuclear repulsion energy	239.915894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3017	19.29
2	A₁	3085	2938	2.93
3	A₁	3059	2914	19.10
4	A₁	1871	1782	119.97
5	A₁	1500	1428	6.40
6	A₁	1464	1394	12.29
7	A₁	1416	1349	10.03
8	A₁	1358	1293	5.01
9	A₁	1126	1072	1.40
10	A₁	1031	982	2.10
11	A₁	796	759	1.92
12	A₁	412	392	0.41
13	A₁	196	187	0.64
14	A₂	3170	3019	0.00
15	A₂	3088	2941	0.00
16	A₂	1496	1425	0.00
17	A₂	1261	1201	0.00
18	A₂	999	951	0.00
19	A₂	708	674	0.00
20	A₂	206	196	0.00
21	A₂	56	54	0.00
22	B₁	3171	3020	29.42
23	B₁	3098	2951	14.09
24	B₁	1497	1425	11.96
25	B₁	1307	1245	0.82
26	B₁	1145	1090	0.08
27	B₁	818	779	9.40
28	B₁	474	451	0.00
29	B₁	183	175	0.30
30	B₁	71	68	0.22
31	B₂	3168	3017	12.94
32	B₂	3084	2937	33.65
33	B₂	3052	2906	9.18
34	B₂	1500	1429	11.97
35	B₂	1452	1383	2.32
36	B₂	1416	1348	1.43
37	B₂	1401	1334	35.96
38	B₂	1149	1094	61.65
39	B₂	1021	972	15.61
40	B₂	984	937	11.57
41	B₂	635	605	5.85
42	B₂	313	298	13.03

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.265
C2	0.000	0.000	0.060
C3	0.000	1.291	-0.739
C4	0.000	-1.291	-0.739
C5	0.000	2.529	0.146
C6	0.000	-2.529	0.146
H7	0.872	1.274	-1.405
H8	-0.872	1.274	-1.405
H9	-0.872	-1.274	-1.405
H10	0.872	-1.274	-1.405
H11	0.000	3.439	-0.456
H12	-0.878	2.536	0.793
H13	0.878	2.536	0.793
H14	0.000	-3.439	-0.456
H15	0.878	-2.536	0.793
H16	-0.878	-2.536	0.793

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2043	2.3840	2.3840	2.7654	2.7654	3.0835	3.0835	3.0835	3.0835	3.8459	2.7246	2.7246	3.8459	2.7246	2.7246
C2	1.2043		1.5189	1.5189	2.5302	2.5302	2.1281	2.1281	2.1281	2.1281	3.4779	2.7817	2.7817	3.4779	2.7817	2.7817
C3	2.3840	1.5189		2.5828	1.5211	3.9213	1.0970	1.0970	2.7896	2.7896	2.1664	2.1605	2.1605	4.7392	4.2150	4.2150
C4	2.3840	1.5189	2.5828		3.9213	1.5211	2.7896	2.7896	1.0970	1.0970	4.7392	4.2150	4.2150	2.1664	2.1605	2.1605
C5	2.7654	2.5302	1.5211	3.9213		5.0576	2.1770	2.1770	4.1977	4.1977	1.0915	1.0914	1.0914	5.9983	5.1807	5.1807
C6	2.7654	2.5302	3.9213	1.5211	5.0576		4.1977	4.1977	2.1770	2.1770	5.9983	5.1807	5.1807	1.0915	1.0914	1.0914
H7	3.0835	2.1281	1.0970	2.7896	2.1770	4.1977		1.7436	3.0867	2.5470	2.5200	3.0802	2.5346	4.8857	4.3978	4.7333
H8	3.0835	2.1281	1.0970	2.7896	2.1770	4.1977	1.7436		2.5470	3.0867	2.5200	2.5346	3.0802	4.8857	4.7333	4.3978
H9	3.0835	2.1281	2.7896	1.0970	4.1977	2.1770	3.0867	2.5470		1.7436	4.8857	4.3978	4.7333	2.5200	3.0802	2.5346
H10	3.0835	2.1281	2.7896	1.0970	4.1977	2.1770	2.5470	3.0867	1.7436		4.8857	4.7333	4.3978	2.5200	2.5346	3.0802
H11	3.8459	3.4779	2.1664	4.7392	1.0915	5.9983	2.5200	2.5200	4.8857	4.8857		1.7747	1.7747	6.8786	6.1671	6.1671
H12	2.7246	2.7817	2.1605	4.2150	1.0914	5.1807	3.0802	2.5346	4.3978	4.7333	1.7747		1.7569	6.1671	5.3670	5.0713
H13	2.7246	2.7817	2.1605	4.2150	1.0914	5.1807	2.5346	3.0802	4.7333	4.3978	1.7747	1.7569		6.1671	5.0713	5.3670
H14	3.8459	3.4779	4.7392	2.1664	5.9983	1.0915	4.8857	4.8857	2.5200	2.5200	6.8786	6.1671	6.1671		1.7747	1.7747
H15	2.7246	2.7817	4.2150	2.1605	5.1807	1.0914	4.3978	4.7333	3.0802	2.5346	6.1671	5.3670	5.0713	1.7747		1.7569
H16	2.7246	2.7817	4.2150	2.1605	5.1807	1.0914	4.7333	4.3978	2.5346	3.0802	6.1671	5.0713	5.3670	1.7747	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.764	O1	C2	C4	121.764
C2	C3	C5	112.671	C2	C3	H7	107.791
C2	C3	H8	107.791	C2	C4	C6	112.671
C2	C4	H9	107.791	C2	C4	H10	107.791
C3	C2	C4	116.473	C3	C5	H11	110.968
C3	C5	H12	110.503	C3	C5	H13	110.503
C4	C6	H14	110.968	C4	C6	H15	110.503
C4	C6	H16	110.503	C5	C3	H7	111.480
C5	C3	H8	111.480	C6	C4	H9	111.480
C6	C4	H10	111.480	H7	C3	H8	105.257
H9	C4	H10	105.257	H11	C5	H12	108.783
H11	C5	H13	108.783	H12	C5	H13	107.199
H14	C6	H15	108.783	H14	C6	H16	108.783
H15	C6	H16	107.199

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

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.325
2	C	0.396
3	C	-0.322
4	C	-0.322
5	C	-0.404
6	C	-0.404
7	H	0.136
8	H	0.136
9	H	0.136
10	H	0.136
11	H	0.126
12	H	0.146
13	H	0.146
14	H	0.126
15	H	0.146
16	H	0.146

<r²>	212.887
(<r²>)^1/2	14.591

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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