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	hartrees
Energy at 0K	-271.460427
Energy at 298.15K
HF Energy	-271.186927
Nuclear repulsion energy	238.695750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3011	31.66
2	A₁	3098	2940	2.02
3	A₁	3067	2912	26.62
4	A₁	1792	1701	89.38
5	A₁	1549	1470	6.86
6	A₁	1515	1438	12.74
7	A₁	1462	1388	9.31
8	A₁	1390	1319	5.85
9	A₁	1140	1082	1.87
10	A₁	1040	987	2.04
11	A₁	795	755	1.43
12	A₁	413	392	0.40
13	A₁	198	188	0.52
14	A₂	3181	3019	0.00
15	A₂	3089	2933	0.00
16	A₂	1544	1466	0.00
17	A₂	1294	1228	0.00
18	A₂	1027	975	0.00
19	A₂	733	696	0.00
20	A₂	214	203	0.00
21	A₂	33	31	0.00
22	B₁	3181	3020	43.59
23	B₁	3100	2943	23.06
24	B₁	1544	1466	11.39
25	B₁	1334	1266	1.01
26	B₁	1168	1109	0.09
27	B₁	838	795	10.11
28	B₁	469	445	0.00
29	B₁	193	183	0.28
30	B₁	66	63	0.16
31	B₂	3172	3010	14.75
32	B₂	3097	2940	42.15
33	B₂	3058	2903	9.55
34	B₂	1548	1470	9.35
35	B₂	1504	1428	2.14
36	B₂	1461	1387	0.35
37	B₂	1424	1352	28.66
38	B₂	1164	1105	65.81
39	B₂	1037	984	9.60
40	B₂	987	937	16.64
41	B₂	630	598	4.56
42	B₂	315	299	13.20

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.284
C2	0.000	0.000	0.062
C3	0.000	1.296	-0.738
C4	0.000	-1.296	-0.738
C5	0.000	2.544	0.137
C6	0.000	-2.544	0.137
H7	0.872	1.281	-1.404
H8	-0.872	1.281	-1.404
H9	-0.872	-1.281	-1.404
H10	0.872	-1.281	-1.404
H11	0.000	3.447	-0.479
H12	-0.880	2.565	0.784
H13	0.880	2.565	0.784
H14	0.000	-3.447	-0.479
H15	0.880	-2.565	0.784
H16	-0.880	-2.565	0.784

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2215	2.4008	2.4008	2.7905	2.7905	3.1027	3.1027	3.1027	3.1027	3.8713	2.7572	2.7572	3.8713	2.7572	2.7572
C2	1.2215		1.5226	1.5226	2.5453	2.5453	2.1336	2.1336	2.1336	2.1336	3.4890	2.8059	2.8059	3.4890	2.8059	2.8059
C3	2.4008	1.5226		2.5915	1.5245	3.9384	1.0979	1.0979	2.8010	2.8010	2.1666	2.1677	2.1677	4.7496	4.2418	4.2418
C4	2.4008	1.5226	2.5915		3.9384	1.5245	2.8010	2.8010	1.0979	1.0979	4.7496	4.2418	4.2418	2.1666	2.1677	2.1677
C5	2.7905	2.5453	1.5245	3.9384		5.0884	2.1755	2.1755	4.2155	4.2155	1.0929	1.0918	1.0918	6.0227	5.2244	5.2244
C6	2.7905	2.5453	3.9384	1.5245	5.0884		4.2155	4.2155	2.1755	2.1755	6.0227	5.2244	5.2244	1.0929	1.0918	1.0918
H7	3.1027	2.1336	1.0979	2.8010	2.1755	4.2155		1.7441	3.0995	2.5622	2.5114	3.0829	2.5370	4.8960	4.4250	4.7590
H8	3.1027	2.1336	1.0979	2.8010	2.1755	4.2155	1.7441		2.5622	3.0995	2.5114	2.5370	3.0829	4.8960	4.7590	4.4250
H9	3.1027	2.1336	2.8010	1.0979	4.2155	2.1755	3.0995	2.5622		1.7441	4.8960	4.4250	4.7590	2.5114	3.0829	2.5370
H10	3.1027	2.1336	2.8010	1.0979	4.2155	2.1755	2.5622	3.0995	1.7441		4.8960	4.7590	4.4250	2.5114	2.5370	3.0829
H11	3.8713	3.4890	2.1666	4.7496	1.0929	6.0227	2.5114	2.5114	4.8960	4.8960		1.7737	1.7737	6.8937	6.2056	6.2056
H12	2.7572	2.8059	2.1677	4.2418	1.0918	5.2244	3.0829	2.5370	4.4250	4.7590	1.7737		1.7591	6.2056	5.4230	5.1298
H13	2.7572	2.8059	2.1677	4.2418	1.0918	5.2244	2.5370	3.0829	4.7590	4.4250	1.7737	1.7591		6.2056	5.1298	5.4230
H14	3.8713	3.4890	4.7496	2.1666	6.0227	1.0929	4.8960	4.8960	2.5114	2.5114	6.8937	6.2056	6.2056		1.7737	1.7737
H15	2.7572	2.8059	4.2418	2.1677	5.2244	1.0918	4.4250	4.7590	3.0829	2.5370	6.2056	5.4230	5.1298	1.7737		1.7591
H16	2.7572	2.8059	4.2418	2.1677	5.2244	1.0918	4.7590	4.4250	2.5370	3.0829	6.2056	5.1298	5.4230	1.7737	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.680	O1	C2	C4	121.680
C2	C3	C5	113.299	C2	C3	H7	107.918
C2	C3	H8	107.918	C2	C4	C6	113.299
C2	C4	H9	107.918	C2	C4	H10	107.918
C3	C2	C4	116.641	C3	C5	H11	110.655
C3	C5	H12	110.814	C3	C5	H13	110.814
C4	C6	H14	110.655	C4	C6	H15	110.814
C4	C6	H16	110.814	C5	C3	H7	111.069
C5	C3	H8	111.069	C6	C4	H9	111.069
C6	C4	H10	111.069	H7	C3	H8	105.176
H9	C4	H10	105.176	H11	C5	H12	108.556
H11	C5	H13	108.556	H12	C5	H13	107.339
H14	C6	H15	108.556	H14	C6	H16	108.556
H15	C6	H16	107.339

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

using model chemistry: B2PLYP/6-31G*

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	-0.489
2	C	0.487
3	C	-0.375
4	C	-0.375
5	C	-0.450
6	C	-0.450
7	H	0.169
8	H	0.169
9	H	0.169
10	H	0.169
11	H	0.149
12	H	0.170
13	H	0.170
14	H	0.149
15	H	0.170
16	H	0.170

<r²>	215.277
(<r²>)^1/2	14.672

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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