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	hartrees
Energy at 0K	-271.520031
Energy at 298.15K
HF Energy	-271.520031
Nuclear repulsion energy	237.897272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3058	3024	26.16
2	A₁	2986	2952	2.51
3	A₁	2957	2923	23.70
4	A₁	1724	1704	114.43
5	A₁	1452	1435	7.30
6	A₁	1410	1394	20.69
7	A₁	1368	1352	13.31
8	A₁	1299	1285	10.44
9	A₁	1086	1074	1.69
10	A₁	1001	989	2.38
11	A₁	762	753	3.35
12	A₁	400	395	0.47
13	A₁	190	187	0.74
14	A₂	3062	3027	0.00
15	A₂	2974	2940	0.00
16	A₂	1444	1428	0.00
17	A₂	1218	1204	0.00
18	A₂	965	954	0.00
19	A₂	684	676	0.00
20	A₂	200	198	0.00
21	A₂	37i	37i	0.00
22	B₁	3062	3027	38.86
23	B₁	2985	2951	15.07
24	B₁	1445	1428	17.19
25	B₁	1260	1245	0.95
26	B₁	1098	1086	0.36
27	B₁	796	787	11.00
28	B₁	450	445	0.24
29	B₁	182	180	0.28
30	B₁	61	60	0.21
31	B₂	3058	3023	11.41
32	B₂	2986	2952	43.65
33	B₂	2947	2913	15.56
34	B₂	1451	1435	12.81
35	B₂	1394	1379	2.75
36	B₂	1367	1352	4.39
37	B₂	1330	1315	37.42
38	B₂	1106	1093	55.06
39	B₂	975	963	12.11
40	B₂	950	939	28.05
41	B₂	605	598	0.98
42	B₂	299	296	11.98

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.297
C2	0.000	0.000	0.075
C3	0.000	1.295	-0.731
C4	0.000	-1.295	-0.731
C5	0.000	2.558	0.123
C6	0.000	-2.558	0.123
H7	0.875	1.269	-1.405
H8	-0.875	1.269	-1.405
H9	-0.875	-1.269	-1.405
H10	0.875	-1.269	-1.405
H11	0.000	3.457	-0.509
H12	-0.883	2.592	0.775
H13	0.883	2.592	0.775
H14	0.000	-3.457	-0.509
H15	0.883	-2.592	0.775
H16	-0.883	-2.592	0.775

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2217	2.4062	2.4062	2.8144	2.8144	3.1112	3.1112	3.1112	3.1112	3.9003	2.7879	2.7879	3.9003	2.7879	2.7879
C2	1.2217		1.5256	1.5256	2.5585	2.5585	2.1376	2.1376	2.1376	2.1376	3.5059	2.8267	2.8267	3.5059	2.8267	2.8267
C3	2.4062	1.5256		2.5904	1.5247	3.9468	1.1050	1.1050	2.7924	2.7924	2.1729	2.1752	2.1752	4.7572	4.2616	4.2616
C4	2.4062	1.5256	2.5904		3.9468	1.5247	2.7924	2.7924	1.1050	1.1050	4.7572	4.2616	4.2616	2.1729	2.1752	2.1752
C5	2.8144	2.5585	1.5247	3.9468		5.1161	2.1825	2.1825	4.2133	4.2133	1.0991	1.0985	1.0985	6.0480	5.2660	5.2660
C6	2.8144	2.5585	3.9468	1.5247	5.1161		4.2133	4.2133	2.1825	2.1825	6.0480	5.2660	5.2660	1.0991	1.0985	1.0985
H7	3.1112	2.1376	1.1050	2.7924	2.1825	4.2133		1.7497	3.0833	2.5388	2.5205	3.0979	2.5506	4.8893	4.4348	4.7707
H8	3.1112	2.1376	1.1050	2.7924	2.1825	4.2133	1.7497		2.5388	3.0833	2.5205	2.5506	3.0979	4.8893	4.7707	4.4348
H9	3.1112	2.1376	2.7924	1.1050	4.2133	2.1825	3.0833	2.5388		1.7497	4.8893	4.4348	4.7707	2.5205	3.0979	2.5506
H10	3.1112	2.1376	2.7924	1.1050	4.2133	2.1825	2.5388	3.0833	1.7497		4.8893	4.7707	4.4348	2.5205	2.5506	3.0979
H11	3.9003	3.5059	2.1729	4.7572	1.0991	6.0480	2.5205	2.5205	4.8893	4.8893		1.7828	1.7828	6.9136	6.2467	6.2467
H12	2.7879	2.8267	2.1752	4.2616	1.0985	5.2660	3.0979	2.5506	4.4348	4.7707	1.7828		1.7668	6.2467	5.4772	5.1844
H13	2.7879	2.8267	2.1752	4.2616	1.0985	5.2660	2.5506	3.0979	4.7707	4.4348	1.7828	1.7668		6.2467	5.1844	5.4772
H14	3.9003	3.5059	4.7572	2.1729	6.0480	1.0991	4.8893	4.8893	2.5205	2.5205	6.9136	6.2467	6.2467		1.7828	1.7828
H15	2.7879	2.8267	4.2616	2.1752	5.2660	1.0985	4.4348	4.7707	3.0979	2.5506	6.2467	5.4772	5.1844	1.7828		1.7668
H16	2.7879	2.8267	4.2616	2.1752	5.2660	1.0985	4.7707	4.4348	2.5506	3.0979	6.2467	5.1844	5.4772	1.7828	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.902	O1	C2	C4	121.902
C2	C3	C5	114.019	C2	C3	H7	107.622
C2	C3	H8	107.622	C2	C4	C6	114.019
C2	C4	H9	107.622	C2	C4	H10	107.622
C3	C2	C4	116.197	C3	C5	H11	110.777
C3	C5	H12	110.998	C3	C5	H13	110.998
C4	C6	H14	110.777	C4	C6	H15	110.998
C4	C6	H16	110.998	C5	C3	H7	111.184
C5	C3	H8	111.184	C6	C4	H9	111.184
C6	C4	H10	111.184	H7	C3	H8	104.701
H9	C4	H10	104.701	H11	C5	H12	108.433
H11	C5	H13	108.433	H12	C5	H13	107.072
H14	C6	H15	108.433	H14	C6	H16	108.433
H15	C6	H16	107.072

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.230
2	C	0.065
3	C	-0.212
4	C	-0.212
5	C	-0.348
6	C	-0.348
7	H	0.132
8	H	0.132
9	H	0.132
10	H	0.132
11	H	0.122
12	H	0.128
13	H	0.128
14	H	0.122
15	H	0.128
16	H	0.128

<r²>	217.253
(<r²>)^1/2	14.740

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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