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	hartrees
Energy at 0K	-271.635721
Energy at 298.15K
HF Energy	-271.281951
Nuclear repulsion energy	239.331195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3134	27.93
2	A₁	3063	3063	1.35
3	A₁	3039	3039	24.33
4	A₁	1767	1767	117.11
5	A₁	1515	1515	6.40
6	A₁	1476	1476	20.31
7	A₁	1428	1428	8.86
8	A₁	1364	1364	5.29
9	A₁	1122	1122	2.46
10	A₁	1028	1028	1.57
11	A₁	786	786	2.30
12	A₁	409	409	0.50
13	A₁	195	195	0.97
14	A₂	3140	3140	0.00
15	A₂	3058	3058	0.00
16	A₂	1507	1507	0.00
17	A₂	1272	1272	0.00
18	A₂	1009	1009	0.00
19	A₂	714	714	0.00
20	A₂	212	212	0.00
21	A₂	27	27	0.00
22	B₁	3141	3141	41.09
23	B₁	3069	3069	15.31
24	B₁	1508	1508	14.42
25	B₁	1316	1316	0.48
26	B₁	1147	1147	0.09
27	B₁	825	825	8.30
28	B₁	468	468	0.01
29	B₁	192	192	0.30
30	B₁	68	68	0.33
31	B₂	3133	3133	12.81
32	B₂	3063	3063	44.91
33	B₂	3029	3029	13.90
34	B₂	1515	1515	10.27
35	B₂	1463	1463	2.58
36	B₂	1427	1427	1.33
37	B₂	1394	1394	30.01
38	B₂	1148	1148	55.93
39	B₂	1019	1019	12.05
40	B₂	972	972	20.65
41	B₂	624	624	3.75
42	B₂	309	309	11.53

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.072
C3	0.000	1.289	-0.730
C4	0.000	-1.289	-0.730
C5	0.000	2.545	0.128
C6	0.000	-2.545	0.128
H7	0.869	1.265	-1.395
H8	-0.869	1.265	-1.395
H9	-0.869	-1.265	-1.395
H10	0.869	-1.265	-1.395
H11	0.000	3.436	-0.497
H12	-0.876	2.575	0.772
H13	0.876	2.575	0.772
H14	0.000	-3.436	-0.497
H15	0.876	-2.575	0.772
H16	-0.876	-2.575	0.772

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2126	2.3922	2.3922	2.7954	2.7954	3.0877	3.0877	3.0877	3.0877	3.8708	2.7681	2.7681	3.8708	2.7681	2.7681
C2	1.2126		1.5185	1.5185	2.5456	2.5456	2.1227	2.1227	2.1227	2.1227	3.4832	2.8089	2.8089	3.4832	2.8089	2.8089
C3	2.3922	1.5185		2.5783	1.5212	3.9290	1.0939	1.0939	2.7783	2.7783	2.1599	2.1632	2.1632	4.7313	4.2378	4.2378
C4	2.3922	1.5185	2.5783		3.9290	1.5212	2.7783	2.7783	1.0939	1.0939	4.7313	4.2378	4.2378	2.1599	2.1632	2.1632
C5	2.7954	2.5456	1.5212	3.9290		5.0899	2.1708	2.1708	4.1938	4.1938	1.0887	1.0878	1.0878	6.0139	5.2344	5.2344
C6	2.7954	2.5456	3.9290	1.5212	5.0899		4.1938	4.1938	2.1708	2.1708	6.0139	5.2344	5.2344	1.0887	1.0878	1.0878
H7	3.0877	2.1227	1.0939	2.7783	2.1708	4.1938		1.7374	3.0688	2.5297	2.5053	3.0752	2.5323	4.8644	4.4093	4.7419
H8	3.0877	2.1227	1.0939	2.7783	2.1708	4.1938	1.7374		2.5297	3.0688	2.5053	2.5323	3.0752	4.8644	4.7419	4.4093
H9	3.0877	2.1227	2.7783	1.0939	4.1938	2.1708	3.0688	2.5297		1.7374	4.8644	4.4093	4.7419	2.5053	3.0752	2.5323
H10	3.0877	2.1227	2.7783	1.0939	4.1938	2.1708	2.5297	3.0688	1.7374		4.8644	4.7419	4.4093	2.5053	2.5323	3.0752
H11	3.8708	3.4832	2.1599	4.7313	1.0887	6.0139	2.5053	2.5053	4.8644	4.8644		1.7663	1.7663	6.8728	6.2063	6.2063
H12	2.7681	2.8089	2.1632	4.2378	1.0878	5.2344	3.0752	2.5323	4.4093	4.7419	1.7663		1.7521	6.2063	5.4404	5.1506
H13	2.7681	2.8089	2.1632	4.2378	1.0878	5.2344	2.5323	3.0752	4.7419	4.4093	1.7663	1.7521		6.2063	5.1506	5.4404
H14	3.8708	3.4832	4.7313	2.1599	6.0139	1.0887	4.8644	4.8644	2.5053	2.5053	6.8728	6.2063	6.2063		1.7663	1.7663
H15	2.7681	2.8089	4.2378	2.1632	5.2344	1.0878	4.4093	4.7419	3.0752	2.5323	6.2063	5.4404	5.1506	1.7663		1.7521
H16	2.7681	2.8089	4.2378	2.1632	5.2344	1.0878	4.7419	4.4093	2.5323	3.0752	6.2063	5.1506	5.4404	1.7663	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.901	O1	C2	C4	121.901
C2	C3	C5	113.742	C2	C3	H7	107.582
C2	C3	H8	107.582	C2	C4	C6	113.742
C2	C4	H9	107.582	C2	C4	H10	107.582
C3	C2	C4	116.198	C3	C5	H11	110.608
C3	C5	H12	110.926	C3	C5	H13	110.926
C4	C6	H14	110.608	C4	C6	H15	110.926
C4	C6	H16	110.926	C5	C3	H7	111.167
C5	C3	H8	111.167	C6	C4	H9	111.167
C6	C4	H10	111.167	H7	C3	H8	105.148
H9	C4	H10	105.148	H11	C5	H12	108.487
H11	C5	H13	108.487	H12	C5	H13	107.292
H14	C6	H15	108.487	H14	C6	H16	108.487
H15	C6	H16	107.292

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	-0.729
2	C	0.256
3	C	-0.143
4	C	-0.143
5	C	-0.385
6	C	-0.385
7	H	0.160
8	H	0.160
9	H	0.160
10	H	0.160
11	H	0.139
12	H	0.153
13	H	0.153
14	H	0.139
15	H	0.153
16	H	0.153

<r²>	215.132
(<r²>)^1/2	14.667

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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