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	hartrees
Energy at 0K	-271.797053
Energy at 298.15K
HF Energy	-271.797053
Nuclear repulsion energy	239.758273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3000	29.66
2	A₁	3064	2929	1.44
3	A₁	3051	2917	25.97
4	A₁	1834	1753	137.08
5	A₁	1496	1430	7.46
6	A₁	1464	1400	16.83
7	A₁	1426	1363	14.22
8	A₁	1372	1312	4.71
9	A₁	1127	1077	2.19
10	A₁	1036	990	1.89
11	A₁	791	757	2.39
12	A₁	415	397	0.56
13	A₁	203	194	0.73
14	A₂	3144	3005	0.00
15	A₂	3072	2937	0.00
16	A₂	1502	1436	0.00
17	A₂	1275	1219	0.00
18	A₂	1016	972	0.00
19	A₂	708	677	0.00
20	A₂	210	200	0.00
21	A₂	63i	60i	0.00
22	B₁	3144	3006	43.62
23	B₁	3083	2947	15.84
24	B₁	1502	1436	15.48
25	B₁	1325	1267	0.40
26	B₁	1150	1100	0.11
27	B₁	834	797	10.16
28	B₁	464	444	0.02
29	B₁	189	180	0.29
30	B₁	70	67	0.41
31	B₂	3138	3000	12.71
32	B₂	3064	2929	43.38
33	B₂	3042	2909	15.79
34	B₂	1496	1431	13.55
35	B₂	1450	1386	1.69
36	B₂	1425	1363	0.03
37	B₂	1406	1344	39.52
38	B₂	1151	1101	58.25
39	B₂	1023	978	11.62
40	B₂	978	935	20.80
41	B₂	631	603	3.92
42	B₂	315	302	12.90

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.078
C3	0.000	1.286	-0.729
C4	0.000	-1.286	-0.729
C5	0.000	2.541	0.127
C6	0.000	-2.541	0.127
H7	0.870	1.262	-1.392
H8	-0.870	1.262	-1.392
H9	-0.870	-1.262	-1.392
H10	0.870	-1.262	-1.392
H11	0.000	3.432	-0.501
H12	-0.877	2.571	0.771
H13	0.877	2.571	0.771
H14	0.000	-3.432	-0.501
H15	0.877	-2.571	0.771
H16	-0.877	-2.571	0.771

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2032	2.3867	2.3867	2.7911	2.7911	3.0818	3.0818	3.0818	3.0818	3.8670	2.7640	2.7640	3.8670	2.7640	2.7640
C2	1.2032		1.5182	1.5182	2.5416	2.5416	2.1239	2.1239	2.1239	2.1239	3.4802	2.8032	2.8032	3.4802	2.8032	2.8032
C3	2.3867	1.5182		2.5712	1.5197	3.9213	1.0937	1.0937	2.7723	2.7723	2.1582	2.1613	2.1613	4.7228	4.2298	4.2298
C4	2.3867	1.5182	2.5712		3.9213	1.5197	2.7723	2.7723	1.0937	1.0937	4.7228	4.2298	4.2298	2.1582	2.1613	2.1613
C5	2.7911	2.5416	1.5197	3.9213		5.0822	2.1679	2.1679	4.1866	4.1866	1.0896	1.0886	1.0886	6.0057	5.2264	5.2264
C6	2.7911	2.5416	3.9213	1.5197	5.0822		4.1866	4.1866	2.1679	2.1679	6.0057	5.2264	5.2264	1.0896	1.0886	1.0886
H7	3.0818	2.1239	1.0937	2.7723	2.1679	4.1866		1.7391	3.0652	2.5240	2.5016	3.0729	2.5280	4.8561	4.4009	4.7350
H8	3.0818	2.1239	1.0937	2.7723	2.1679	4.1866	1.7391		2.5240	3.0652	2.5016	2.5280	3.0729	4.8561	4.7350	4.4009
H9	3.0818	2.1239	2.7723	1.0937	4.1866	2.1679	3.0652	2.5240		1.7391	4.8561	4.4009	4.7350	2.5016	3.0729	2.5280
H10	3.0818	2.1239	2.7723	1.0937	4.1866	2.1679	2.5240	3.0652	1.7391		4.8561	4.7350	4.4009	2.5016	2.5280	3.0729
H11	3.8670	3.4802	2.1582	4.7228	1.0896	6.0057	2.5016	2.5016	4.8561	4.8561		1.7686	1.7686	6.8634	6.1980	6.1980
H12	2.7640	2.8032	2.1613	4.2298	1.0886	5.2264	3.0729	2.5280	4.4009	4.7350	1.7686		1.7548	6.1980	5.4327	5.1415
H13	2.7640	2.8032	2.1613	4.2298	1.0886	5.2264	2.5280	3.0729	4.7350	4.4009	1.7686	1.7548		6.1980	5.1415	5.4327
H14	3.8670	3.4802	4.7228	2.1582	6.0057	1.0896	4.8561	4.8561	2.5016	2.5016	6.8634	6.1980	6.1980		1.7686	1.7686
H15	2.7640	2.8032	4.2298	2.1613	5.2264	1.0886	4.4009	4.7350	3.0729	2.5280	6.1980	5.4327	5.1415	1.7686		1.7548
H16	2.7640	2.8032	4.2298	2.1613	5.2264	1.0886	4.7350	4.4009	2.5280	3.0729	6.1980	5.1415	5.4327	1.7686	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.136	O1	C2	C4	122.136
C2	C3	C5	113.570	C2	C3	H7	107.707
C2	C3	H8	107.707	C2	C4	C6	113.570
C2	C4	H9	107.707	C2	C4	H10	107.707
C3	C2	C4	115.727	C3	C5	H11	110.523
C3	C5	H12	110.834	C3	C5	H13	110.834
C4	C6	H14	110.523	C4	C6	H15	110.834
C4	C6	H16	110.834	C5	C3	H7	111.058
C5	C3	H8	111.058	C6	C4	H9	111.058
C6	C4	H10	111.058	H7	C3	H8	105.329
H9	C4	H10	105.329	H11	C5	H12	108.569
H11	C5	H13	108.569	H12	C5	H13	107.413
H14	C6	H15	108.569	H14	C6	H16	108.569
H15	C6	H16	107.413

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.272
2	C	0.182
3	C	-0.170
4	C	-0.170
5	C	-0.266
6	C	-0.266
7	H	0.099
8	H	0.099
9	H	0.099
10	H	0.099
11	H	0.089
12	H	0.097
13	H	0.097
14	H	0.089
15	H	0.097
16	H	0.097

<r²>	214.015
(<r²>)^1/2	14.629

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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