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	hartrees
Energy at 0K	-271.645731
Energy at 298.15K
HF Energy	-271.645731
Nuclear repulsion energy	239.554965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3013	22.05
2	A₁	3104	2940	3.02
3	A₁	3075	2912	19.82
4	A₁	1875	1776	118.21
5	A₁	1529	1448	7.30
6	A₁	1496	1417	11.98
7	A₁	1445	1368	12.25
8	A₁	1376	1303	4.74
9	A₁	1137	1077	1.36
10	A₁	1040	985	2.66
11	A₁	803	760	1.43
12	A₁	414	392	0.39
13	A₁	198	188	0.57
14	A₂	3186	3017	0.00
15	A₂	3102	2937	0.00
16	A₂	1527	1446	0.00
17	A₂	1276	1208	0.00
18	A₂	1011	958	0.00
19	A₂	719	681	0.00
20	A₂	206	195	0.00
21	A₂	54	52	0.00
22	B₁	3187	3018	33.29
23	B₁	3112	2947	17.11
24	B₁	1527	1446	13.08
25	B₁	1322	1251	1.23
26	B₁	1155	1094	0.12
27	B₁	825	781	10.46
28	B₁	469	444	0.00
29	B₁	184	174	0.31
30	B₁	69	65	0.18
31	B₂	3182	3013	14.07
32	B₂	3104	2939	35.38
33	B₂	3067	2905	8.39
34	B₂	1530	1449	11.92
35	B₂	1485	1406	2.83
36	B₂	1445	1369	1.03
37	B₂	1421	1346	39.03
38	B₂	1159	1098	62.50
39	B₂	1035	980	10.78
40	B₂	992	939	13.13
41	B₂	637	603	5.68
42	B₂	318	301	13.56

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.268
C2	0.000	0.000	0.057
C3	0.000	1.294	-0.741
C4	0.000	-1.294	-0.741
C5	0.000	2.530	0.147
C6	0.000	-2.530	0.147
H7	0.874	1.280	-1.406
H8	-0.874	1.280	-1.406
H9	-0.874	-1.280	-1.406
H10	0.874	-1.280	-1.406
H11	0.000	3.442	-0.455
H12	-0.880	2.537	0.795
H13	0.880	2.537	0.795
H14	0.000	-3.442	-0.455
H15	0.880	-2.537	0.795
H16	-0.880	-2.537	0.795

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2105	2.3894	2.3894	2.7672	2.7672	3.0906	3.0906	3.0906	3.0906	3.8491	2.7269	2.7269	3.8491	2.7269	2.7269
C2	1.2105		1.5204	1.5204	2.5318	2.5318	2.1316	2.1316	2.1316	2.1316	3.4802	2.7851	2.7851	3.4802	2.7851	2.7851
C3	2.3894	1.5204		2.5882	1.5220	3.9261	1.0982	1.0982	2.7987	2.7987	2.1672	2.1630	2.1630	4.7451	4.2206	4.2206
C4	2.3894	1.5204	2.5882		3.9261	1.5220	2.7987	2.7987	1.0982	1.0982	4.7451	4.2206	4.2206	2.1672	2.1630	2.1630
C5	2.7672	2.5318	1.5220	3.9261		5.0604	2.1770	2.1770	4.2065	4.2065	1.0928	1.0925	1.0925	6.0028	5.1840	5.1840
C6	2.7672	2.5318	3.9261	1.5220	5.0604		4.2065	4.2065	2.1770	2.1770	6.0028	5.1840	5.1840	1.0928	1.0925	1.0925
H7	3.0906	2.1316	1.0982	2.7987	2.1770	4.2065		1.7471	3.0995	2.5602	2.5188	3.0822	2.5350	4.8960	4.4067	4.7427
H8	3.0906	2.1316	1.0982	2.7987	2.1770	4.2065	1.7471		2.5602	3.0995	2.5188	2.5350	3.0822	4.8960	4.7427	4.4067
H9	3.0906	2.1316	2.7987	1.0982	4.2065	2.1770	3.0995	2.5602		1.7471	4.8960	4.4067	4.7427	2.5188	3.0822	2.5350
H10	3.0906	2.1316	2.7987	1.0982	4.2065	2.1770	2.5602	3.0995	1.7471		4.8960	4.7427	4.4067	2.5188	2.5350	3.0822
H11	3.8491	3.4802	2.1672	4.7451	1.0928	6.0028	2.5188	2.5188	4.8960	4.8960		1.7759	1.7759	6.8847	6.1720	6.1720
H12	2.7269	2.7851	2.1630	4.2206	1.0925	5.1840	3.0822	2.5350	4.4067	4.7427	1.7759		1.7595	6.1720	5.3712	5.0749
H13	2.7269	2.7851	2.1630	4.2206	1.0925	5.1840	2.5350	3.0822	4.7427	4.4067	1.7759	1.7595		6.1720	5.0749	5.3712
H14	3.8491	3.4802	4.7451	2.1672	6.0028	1.0928	4.8960	4.8960	2.5188	2.5188	6.8847	6.1720	6.1720		1.7759	1.7759
H15	2.7269	2.7851	4.2206	2.1630	5.1840	1.0925	4.4067	4.7427	3.0822	2.5350	6.1720	5.3712	5.0749	1.7759		1.7595
H16	2.7269	2.7851	4.2206	2.1630	5.1840	1.0925	4.7427	4.4067	2.5350	3.0822	6.1720	5.0749	5.3712	1.7759	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.662	O1	C2	C4	121.662
C2	C3	C5	112.641	C2	C3	H7	107.890
C2	C3	H8	107.890	C2	C4	C6	112.641
C2	C4	H9	107.890	C2	C4	H10	107.890
C3	C2	C4	116.676	C3	C5	H11	110.891
C3	C5	H12	110.568	C3	C5	H13	110.568
C4	C6	H14	110.891	C4	C6	H15	110.568
C4	C6	H16	110.568	C5	C3	H7	111.340
C5	C3	H8	111.340	C6	C4	H9	111.340
C6	C4	H10	111.340	H7	C3	H8	105.392
H9	C4	H10	105.392	H11	C5	H12	108.719
H11	C5	H13	108.719	H12	C5	H13	107.274
H14	C6	H15	108.719	H14	C6	H16	108.719
H15	C6	H16	107.274

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

using model chemistry: M06-2X/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	-0.445
2	C	0.446
3	C	-0.391
4	C	-0.391
5	C	-0.471
6	C	-0.471
7	H	0.176
8	H	0.176
9	H	0.176
10	H	0.176
11	H	0.158
12	H	0.176
13	H	0.176
14	H	0.158
15	H	0.176
16	H	0.176

<r²>	213.452
(<r²>)^1/2	14.610

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

using model chemistry: M06-2X/6-31G*

States and conformations

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