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	hartrees
Energy at 0K	-271.889956
Energy at 298.15K
HF Energy	-271.889956
Nuclear repulsion energy	238.999445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3105	3002	33.56
2	A₁	3044	2942	1.82
3	A₁	3019	2918	26.10
4	A₁	1785	1726	125.14
5	A₁	1502	1451	6.98
6	A₁	1464	1416	18.42
7	A₁	1420	1373	8.41
8	A₁	1358	1312	7.93
9	A₁	1115	1077	2.58
10	A₁	1019	985	1.23
11	A₁	780	754	2.16
12	A₁	406	392	0.60
13	A₁	194	188	0.73
14	A₂	3111	3007	0.00
15	A₂	3028	2927	0.00
16	A₂	1493	1443	0.00
17	A₂	1267	1225	0.00
18	A₂	1006	972	0.00
19	A₂	713	689	0.00
20	A₂	199	192	0.00
21	A₂	35	34	0.00
22	B₁	3112	3008	46.93
23	B₁	3040	2939	18.66
24	B₁	1493	1444	13.70
25	B₁	1311	1267	0.47
26	B₁	1144	1105	0.07
27	B₁	826	798	9.31
28	B₁	469	453	0.00
29	B₁	177	171	0.32
30	B₁	68	66	0.28
31	B₂	3105	3001	12.80
32	B₂	3043	2942	47.21
33	B₂	3008	2908	14.63
34	B₂	1501	1451	10.43
35	B₂	1452	1403	2.35
36	B₂	1420	1373	2.95
37	B₂	1384	1338	28.98
38	B₂	1139	1101	63.52
39	B₂	1012	978	11.91
40	B₂	961	929	23.93
41	B₂	622	601	3.40
42	B₂	308	298	12.46

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.075
C3	0.000	1.292	-0.728
C4	0.000	-1.292	-0.728
C5	0.000	2.553	0.126
C6	0.000	-2.553	0.126
H7	0.868	1.268	-1.395
H8	-0.868	1.268	-1.395
H9	-0.868	-1.268	-1.395
H10	0.868	-1.268	-1.395
H11	0.000	3.443	-0.503
H12	-0.877	2.587	0.771
H13	0.877	2.587	0.771
H14	0.000	-3.443	-0.503
H15	0.877	-2.587	0.771
H16	-0.877	-2.587	0.771

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2101	2.3917	2.3917	2.8034	2.8034	3.0892	3.0892	3.0892	3.0892	3.8795	2.7794	2.7794	3.8795	2.7794	2.7794
C2	1.2101		1.5209	1.5209	2.5532	2.5532	2.1266	2.1266	2.1266	2.1266	3.4912	2.8191	2.8191	3.4912	2.8191	2.8191
C3	2.3917	1.5209		2.5838	1.5228	3.9383	1.0951	1.0951	2.7846	2.7846	2.1628	2.1666	2.1666	4.7403	4.2501	4.2501
C4	2.3917	1.5209	2.5838		3.9383	1.5228	2.7846	2.7846	1.0951	1.0951	4.7403	4.2501	4.2501	2.1628	2.1666	2.1666
C5	2.8034	2.5532	1.5228	3.9383		5.1055	2.1717	2.1717	4.2034	4.2034	1.0901	1.0892	1.0892	6.0287	5.2538	5.2538
C6	2.8034	2.5532	3.9383	1.5228	5.1055		4.2034	4.2034	2.1717	2.1717	6.0287	5.2538	5.2538	1.0901	1.0892	1.0892
H7	3.0892	2.1266	1.0951	2.7846	2.1717	4.2034		1.7365	3.0743	2.5369	2.5056	3.0783	2.5360	4.8731	4.4224	4.7542
H8	3.0892	2.1266	1.0951	2.7846	2.1717	4.2034	1.7365		2.5369	3.0743	2.5056	2.5360	3.0783	4.8731	4.7542	4.4224
H9	3.0892	2.1266	2.7846	1.0951	4.2034	2.1717	3.0743	2.5369		1.7365	4.8731	4.4224	4.7542	2.5056	3.0783	2.5360
H10	3.0892	2.1266	2.7846	1.0951	4.2034	2.1717	2.5369	3.0743	1.7365		4.8731	4.7542	4.4224	2.5056	2.5360	3.0783
H11	3.8795	3.4912	2.1628	4.7403	1.0901	6.0287	2.5056	2.5056	4.8731	4.8731		1.7679	1.7679	6.8861	6.2254	6.2254
H12	2.7794	2.8191	2.1666	4.2501	1.0892	5.2538	3.0783	2.5360	4.4224	4.7542	1.7679		1.7534	6.2254	5.4632	5.1742
H13	2.7794	2.8191	2.1666	4.2501	1.0892	5.2538	2.5360	3.0783	4.7542	4.4224	1.7679	1.7534		6.2254	5.1742	5.4632
H14	3.8795	3.4912	4.7403	2.1628	6.0287	1.0901	4.8731	4.8731	2.5056	2.5056	6.8861	6.2254	6.2254		1.7679	1.7679
H15	2.7794	2.8191	4.2501	2.1666	5.2538	1.0892	4.4224	4.7542	3.0783	2.5360	6.2254	5.4632	5.1742	1.7679		1.7534
H16	2.7794	2.8191	4.2501	2.1666	5.2538	1.0892	4.7542	4.4224	2.5360	3.0783	6.2254	5.1742	5.4632	1.7679	1.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.850	O1	C2	C4	121.850
C2	C3	C5	114.039	C2	C3	H7	107.649
C2	C3	H8	107.649	C2	C4	C6	114.039
C2	C4	H9	107.649	C2	C4	H10	107.649
C3	C2	C4	116.299	C3	C5	H11	110.644
C3	C5	H12	111.002	C3	C5	H13	111.002
C4	C6	H14	110.644	C4	C6	H15	111.002
C4	C6	H16	111.002	C5	C3	H7	111.054
C5	C3	H8	111.054	C6	C4	H9	111.054
C6	C4	H10	111.054	H7	C3	H8	104.914
H9	C4	H10	104.914	H11	C5	H12	108.431
H11	C5	H13	108.431	H12	C5	H13	107.209
H14	C6	H15	108.431	H14	C6	H16	108.431
H15	C6	H16	107.209

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

using model chemistry: B3LYP/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	-0.269
2	C	0.197
3	C	-0.173
4	C	-0.173
5	C	-0.290
6	C	-0.290
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.094
12	H	0.102
13	H	0.102
14	H	0.094
15	H	0.102
16	H	0.102

	x	y	z	Total
	0.000	0.000	-2.679	2.679
CHELPG
AIM
ESP	0.004	0.000	-2.650	2.650

<r²>	215.899
(<r²>)^1/2	14.693

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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