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	hartrees
Energy at 0K	-48.963161
Energy at 298.15K
HF Energy	-48.963161
Nuclear repulsion energy	133.451617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	2962	89.42
2	A₁	3235	2905	18.69
3	A₁	3224	2895	43.14
4	A₁	1984	1781	206.29
5	A₁	1625	1459	9.41
6	A₁	1604	1440	7.86
7	A₁	1554	1395	6.40
8	A₁	1487	1335	0.75
9	A₁	1203	1080	3.13
10	A₁	1084	973	3.53
11	A₁	843	757	0.01
12	A₁	425	382	0.54
13	A₁	202	182	0.63
14	A₂	3317	2979	0.00
15	A₂	3254	2922	0.00
16	A₂	1620	1455	0.00
17	A₂	1373	1233	0.00
18	A₂	1089	978	0.00
19	A₂	756	679	0.00
20	A₂	240	216	0.00
21	A₂	15	14	0.00
22	B₁	3318	2979	136.66
23	B₁	3266	2933	45.40
24	B₁	1620	1455	9.57
25	B₁	1421	1276	2.04
26	B₁	1239	1112	0.00
27	B₁	875	786	9.36
28	B₁	499	448	1.22
29	B₁	224	201	0.56
30	B₁	63	57	0.53
31	B₂	3298	2961	24.60
32	B₂	3231	2902	76.88
33	B₂	3215	2887	37.31
34	B₂	1627	1461	9.29
35	B₂	1593	1431	1.31
36	B₂	1564	1405	11.25
37	B₂	1527	1371	8.59
38	B₂	1230	1104	63.71
39	B₂	1101	988	9.92
40	B₂	1022	918	11.70
41	B₂	663	596	13.09
42	B₂	323	290	13.33

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.291
C2	0.000	0.000	0.086
C3	0.000	1.300	-0.727
C4	0.000	-1.300	-0.727
C5	0.000	2.568	0.140
C6	0.000	-2.568	0.140
H7	0.872	1.280	-1.385
H8	-0.872	1.280	-1.385
H9	-0.872	-1.280	-1.385
H10	0.872	-1.280	-1.385
H11	0.000	3.456	-0.494
H12	-0.880	2.600	0.783
H13	0.880	2.600	0.783
H14	0.000	-3.456	-0.494
H15	0.880	-2.600	0.783
H16	-0.880	-2.600	0.783

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2052	2.4001	2.4001	2.8138	2.8138	3.0913	3.0913	3.0913	3.0913	3.8896	2.7914	2.7914	3.8896	2.7914	2.7914
C2	1.2052		1.5329	1.5329	2.5686	2.5686	2.1353	2.1353	2.1353	2.1353	3.5044	2.8319	2.8319	3.5044	2.8319	2.8319
C3	2.4001	1.5329		2.5997	1.5363	3.9639	1.0925	1.0925	2.8012	2.8012	2.1689	2.1777	2.1777	4.7617	4.2733	4.2733
C4	2.4001	1.5329	2.5997		3.9639	1.5363	2.8012	2.8012	1.0925	1.0925	4.7617	4.2733	4.2733	2.1689	2.1777	2.1777
C5	2.8138	2.5686	1.5363	3.9639		5.1359	2.1787	2.1787	4.2297	4.2297	1.0913	1.0894	1.0894	6.0574	5.2815	5.2815
C6	2.8138	2.5686	3.9639	1.5363	5.1359		4.2297	4.2297	2.1787	2.1787	6.0574	5.2815	5.2815	1.0913	1.0894	1.0894
H7	3.0913	2.1353	1.0925	2.8012	2.1787	4.2297		1.7439	3.0968	2.5591	2.5084	3.0836	2.5379	4.8971	4.4439	4.7766
H8	3.0913	2.1353	1.0925	2.8012	2.1787	4.2297	1.7439		2.5591	3.0968	2.5084	2.5379	3.0836	4.8971	4.7766	4.4439
H9	3.0913	2.1353	2.8012	1.0925	4.2297	2.1787	3.0968	2.5591		1.7439	4.8971	4.4439	4.7766	2.5084	3.0836	2.5379
H10	3.0913	2.1353	2.8012	1.0925	4.2297	2.1787	2.5591	3.0968	1.7439		4.8971	4.7766	4.4439	2.5084	2.5379	3.0836
H11	3.8896	3.5044	2.1689	4.7617	1.0913	6.0574	2.5084	2.5084	4.8971	4.8971		1.7706	1.7706	6.9123	6.2513	6.2513
H12	2.7914	2.8319	2.1777	4.2733	1.0894	5.2815	3.0836	2.5379	4.4439	4.7766	1.7706		1.7591	6.2513	5.4895	5.2000
H13	2.7914	2.8319	2.1777	4.2733	1.0894	5.2815	2.5379	3.0836	4.7766	4.4439	1.7706	1.7591		6.2513	5.2000	5.4895
H14	3.8896	3.5044	4.7617	2.1689	6.0574	1.0913	4.8971	4.8971	2.5084	2.5084	6.9123	6.2513	6.2513		1.7706	1.7706
H15	2.7914	2.8319	4.2733	2.1777	5.2815	1.0894	4.4439	4.7766	3.0836	2.5379	6.2513	5.4895	5.2000	1.7706		1.7591
H16	2.7914	2.8319	4.2733	2.1777	5.2815	1.0894	4.7766	4.4439	2.5379	3.0836	6.2513	5.2000	5.4895	1.7706	1.7591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.005	O1	C2	C4	122.005
C2	C3	C5	113.625	C2	C3	H7	107.662
C2	C3	H8	107.662	C2	C4	C6	113.625
C2	C4	H9	107.662	C2	C4	H10	107.662
C3	C2	C4	115.990	C3	C5	H11	110.106
C3	C5	H12	110.915	C3	C5	H13	110.915
C4	C6	H14	110.106	C4	C6	H15	110.915
C4	C6	H16	110.915	C5	C3	H7	110.812
C5	C3	H8	110.812	C6	C4	H9	110.812
C6	C4	H10	110.812	H7	C3	H8	105.903
H9	C4	H10	105.903	H11	C5	H12	108.573
H11	C5	H13	108.573	H12	C5	H13	107.673
H14	C6	H15	108.573	H14	C6	H16	108.573
H15	C6	H16	107.673

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

using model chemistry: HF/CEP-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	-0.197
2	C	-0.166
3	C	-0.060
4	C	-0.060
5	C	-0.301
6	C	-0.301
7	H	0.090
8	H	0.090
9	H	0.090
10	H	0.090
11	H	0.131
12	H	0.115
13	H	0.115
14	H	0.131
15	H	0.115
16	H	0.115

<r²>	178.971
(<r²>)^1/2	13.378

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

using model chemistry: HF/CEP-31G*

States and conformations

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