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	hartrees
Energy at 0K	-271.639400
Energy at 298.15K
HF Energy	-271.639400
Nuclear repulsion energy	239.919895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3015	27.58
2	A₁	3096	2939	2.89
3	A₁	3068	2912	25.42
4	A₁	1850	1756	112.65
5	A₁	1524	1447	7.87
6	A₁	1491	1415	13.95
7	A₁	1438	1365	11.93
8	A₁	1368	1299	5.72
9	A₁	1132	1074	1.25
10	A₁	1036	983	2.87
11	A₁	797	757	1.86
12	A₁	410	389	0.35
13	A₁	184	174	0.55
14	A₂	3181	3020	0.00
15	A₂	3093	2936	0.00
16	A₂	1517	1440	0.00
17	A₂	1274	1209	0.00
18	A₂	1007	956	0.00
19	A₂	716	680	0.00
20	A₂	177	168	0.00
21	A₂	28i	27i	0.00
22	B₁	3181	3020	39.15
23	B₁	3102	2945	19.61
24	B₁	1517	1440	14.19
25	B₁	1315	1248	0.89
26	B₁	1150	1092	0.10
27	B₁	825	784	12.38
28	B₁	466	443	0.06
29	B₁	142	135	0.30
30	B₁	68	64	0.21
31	B₂	3176	3015	15.24
32	B₂	3096	2939	40.63
33	B₂	3060	2905	11.17
34	B₂	1524	1447	12.00
35	B₂	1478	1403	3.12
36	B₂	1437	1364	0.01
37	B₂	1414	1342	40.06
38	B₂	1154	1096	64.24
39	B₂	1026	974	13.93
40	B₂	991	940	13.03
41	B₂	631	599	4.43
42	B₂	300	285	14.13

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.268
C2	0.000	0.000	0.056
C3	0.000	1.291	-0.737
C4	0.000	-1.291	-0.737
C5	0.000	2.526	0.144
C6	0.000	-2.526	0.144
H7	0.870	1.279	-1.404
H8	-0.870	1.279	-1.404
H9	-0.870	-1.279	-1.404
H10	0.870	-1.279	-1.404
H11	0.000	3.436	-0.460
H12	-0.878	2.540	0.792
H13	0.878	2.540	0.792
H14	0.000	-3.436	-0.460
H15	0.878	-2.540	0.792
H16	-0.878	-2.540	0.792

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2119	2.3848	2.3848	2.7652	2.7652	3.0880	3.0880	3.0880	3.0880	3.8462	2.7290	2.7290	3.8462	2.7290	2.7290
C2	1.2119		1.5155	1.5155	2.5280	2.5280	2.1275	2.1275	2.1275	2.1275	3.4747	2.7860	2.7860	3.4747	2.7860	2.7860
C3	2.3848	1.5155		2.5829	1.5169	3.9182	1.0971	1.0971	2.7944	2.7944	2.1624	2.1600	2.1600	4.7356	4.2172	4.2172
C4	2.3848	1.5155	2.5829		3.9182	1.5169	2.7944	2.7944	1.0971	1.0971	4.7356	4.2172	4.2172	2.1624	2.1600	2.1600
C5	2.7652	2.5280	1.5169	3.9182		5.0529	2.1709	2.1709	4.1993	4.1993	1.0919	1.0912	1.0912	5.9931	5.1822	5.1822
C6	2.7652	2.5280	3.9182	1.5169	5.0529		4.1993	4.1993	2.1709	2.1709	5.9931	5.1822	5.1822	1.0919	1.0912	1.0912
H7	3.0880	2.1275	1.0971	2.7944	2.1709	4.1993		1.7409	3.0936	2.5573	2.5108	3.0775	2.5326	4.8865	4.4049	4.7392
H8	3.0880	2.1275	1.0971	2.7944	2.1709	4.1993	1.7409		2.5573	3.0936	2.5108	2.5326	3.0775	4.8865	4.7392	4.4049
H9	3.0880	2.1275	2.7944	1.0971	4.1993	2.1709	3.0936	2.5573		1.7409	4.8865	4.4049	4.7392	2.5108	3.0775	2.5326
H10	3.0880	2.1275	2.7944	1.0971	4.1993	2.1709	2.5573	3.0936	1.7409		4.8865	4.7392	4.4049	2.5108	2.5326	3.0775
H11	3.8462	3.4747	2.1624	4.7356	1.0919	5.9931	2.5108	2.5108	4.8865	4.8865		1.7725	1.7725	6.8722	6.1682	6.1682
H12	2.7290	2.7860	2.1600	4.2172	1.0912	5.1822	3.0775	2.5326	4.4049	4.7392	1.7725		1.7560	6.1682	5.3742	5.0792
H13	2.7290	2.7860	2.1600	4.2172	1.0912	5.1822	2.5326	3.0775	4.7392	4.4049	1.7725	1.7560		6.1682	5.0792	5.3742
H14	3.8462	3.4747	4.7356	2.1624	5.9931	1.0919	4.8865	4.8865	2.5108	2.5108	6.8722	6.1682	6.1682		1.7725	1.7725
H15	2.7290	2.7860	4.2172	2.1600	5.1822	1.0912	4.4049	4.7392	3.0775	2.5326	6.1682	5.3742	5.0792	1.7725		1.7560
H16	2.7290	2.7860	4.2172	2.1600	5.1822	1.0912	4.7392	4.4049	2.5326	3.0775	6.1682	5.0792	5.3742	1.7725	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.551	O1	C2	C4	121.551
C2	C3	C5	112.952	C2	C3	H7	107.970
C2	C3	H8	107.970	C2	C4	C6	112.952
C2	C4	H9	107.970	C2	C4	H10	107.970
C3	C2	C4	116.897	C3	C5	H11	110.917
C3	C5	H12	110.764	C3	C5	H13	110.764
C4	C6	H14	110.917	C4	C6	H15	110.764
C4	C6	H16	110.764	C5	C3	H7	111.280
C5	C3	H8	111.280	C6	C4	H9	111.280
C6	C4	H10	111.280	H7	C3	H8	105.002
H9	C4	H10	105.002	H11	C5	H12	108.565
H11	C5	H13	108.565	H12	C5	H13	107.147
H14	C6	H15	108.565	H14	C6	H16	108.565
H15	C6	H16	107.147

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

using model chemistry: B1B95/6-31G*

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	-0.440
2	C	0.449
3	C	-0.397
4	C	-0.397
5	C	-0.484
6	C	-0.484
7	H	0.179
8	H	0.179
9	H	0.179
10	H	0.179
11	H	0.159
12	H	0.180
13	H	0.180
14	H	0.159
15	H	0.180
16	H	0.180

<r²>	212.708
(<r²>)^1/2	14.585

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

using model chemistry: B1B95/6-31G*

States and conformations

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