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	hartrees
Energy at 0K	-271.422420
Energy at 298.15K
HF Energy	-271.422420
Nuclear repulsion energy	237.426993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3078	3027	27.75
2	A₁	3002	2953	3.40
3	A₁	2964	2915	26.70
4	A₁	1750	1721	95.47
5	A₁	1481	1456	6.67
6	A₁	1440	1416	14.27
7	A₁	1390	1367	11.35
8	A₁	1317	1295	8.73
9	A₁	1096	1078	1.39
10	A₁	1007	991	2.23
11	A₁	766	753	2.59
12	A₁	400	394	0.36
13	A₁	189	186	0.54
14	A₂	3082	3031	0.00
15	A₂	2985	2936	0.00
16	A₂	1476	1451	0.00
17	A₂	1232	1211	0.00
18	A₂	974	958	0.00
19	A₂	693	682	0.00
20	A₂	203	200	0.00
21	A₂	21	20	0.00
22	B₁	3082	3032	38.76
23	B₁	2995	2946	20.44
24	B₁	1476	1451	13.81
25	B₁	1272	1251	0.68
26	B₁	1109	1091	0.25
27	B₁	801	788	12.82
28	B₁	452	444	0.45
29	B₁	180	177	0.28
30	B₁	63	62	0.11
31	B₂	3078	3027	13.67
32	B₂	3002	2952	41.18
33	B₂	2954	2906	12.53
34	B₂	1480	1456	11.40
35	B₂	1426	1402	3.79
36	B₂	1389	1366	1.72
37	B₂	1350	1328	32.28
38	B₂	1115	1097	64.04
39	B₂	985	968	15.21
40	B₂	960	945	19.56
41	B₂	605	595	1.83
42	B₂	300	295	12.93

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.293
C2	0.000	0.000	0.066
C3	0.000	1.301	-0.738
C4	0.000	-1.301	-0.738
C5	0.000	2.556	0.134
C6	0.000	-2.556	0.134
H7	0.878	1.283	-1.415
H8	-0.878	1.283	-1.415
H9	-0.878	-1.283	-1.415
H10	0.878	-1.283	-1.415
H11	0.000	3.467	-0.488
H12	-0.886	2.579	0.788
H13	0.886	2.579	0.788
H14	0.000	-3.467	-0.488
H15	0.886	-2.579	0.788
H16	-0.886	-2.579	0.788

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2272	2.4123	2.4123	2.8068	2.8068	3.1229	3.1229	3.1229	3.1229	3.8975	2.7734	2.7734	3.8975	2.7734	2.7734
C2	1.2272		1.5296	1.5296	2.5571	2.5571	2.1474	2.1474	2.1474	2.1474	3.5109	2.8212	2.8212	3.5109	2.8212	2.8212
C3	2.4123	1.5296		2.6027	1.5280	3.9548	1.1087	1.1087	2.8124	2.8124	2.1802	2.1790	2.1790	4.7750	4.2630	4.2630
C4	2.4123	1.5296	2.6027		3.9548	1.5280	2.8124	2.8124	1.1087	1.1087	4.7750	4.2630	4.2630	2.1802	2.1790	2.1790
C5	2.8068	2.5571	1.5280	3.9548		5.1123	2.1887	2.1887	4.2322	4.2322	1.1026	1.1020	1.1020	6.0552	5.2521	5.2521
C6	2.8068	2.5571	3.9548	1.5280	5.1123		4.2322	4.2322	2.1887	2.1887	6.0552	5.2521	5.2521	1.1026	1.1020	1.1020
H7	3.1229	2.1474	1.1087	2.8124	2.1887	4.2322		1.7552	3.1094	2.5667	2.5298	3.1059	2.5565	4.9191	4.4469	4.7839
H8	3.1229	2.1474	1.1087	2.8124	2.1887	4.2322	1.7552		2.5667	3.1094	2.5298	2.5565	3.1059	4.9191	4.7839	4.4469
H9	3.1229	2.1474	2.8124	1.1087	4.2322	2.1887	3.1094	2.5667		1.7552	4.9191	4.4469	4.7839	2.5298	3.1059	2.5565
H10	3.1229	2.1474	2.8124	1.1087	4.2322	2.1887	2.5667	3.1094	1.7552		4.9191	4.7839	4.4469	2.5298	2.5565	3.1059
H11	3.8975	3.5109	2.1802	4.7750	1.1026	6.0552	2.5298	2.5298	4.9191	4.9191		1.7893	1.7893	6.9341	6.2425	6.2425
H12	2.7734	2.8212	2.1790	4.2630	1.1020	5.2521	3.1059	2.5565	4.4469	4.7839	1.7893		1.7723	6.2425	5.4542	5.1582
H13	2.7734	2.8212	2.1790	4.2630	1.1020	5.2521	2.5565	3.1059	4.7839	4.4469	1.7893	1.7723		6.2425	5.1582	5.4542
H14	3.8975	3.5109	4.7750	2.1802	6.0552	1.1026	4.9191	4.9191	2.5298	2.5298	6.9341	6.2425	6.2425		1.7893	1.7893
H15	2.7734	2.8212	4.2630	2.1790	5.2521	1.1020	4.4469	4.7839	3.1059	2.5565	6.2425	5.4542	5.1582	1.7893		1.7723
H16	2.7734	2.8212	4.2630	2.1790	5.2521	1.1020	4.7839	4.4469	2.5565	3.1059	6.2425	5.1582	5.4542	1.7893	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.707	O1	C2	C4	121.707
C2	C3	C5	113.501	C2	C3	H7	107.892
C2	C3	H8	107.892	C2	C4	C6	113.501
C2	C4	H9	107.892	C2	C4	H10	107.892
C3	C2	C4	116.586	C3	C5	H11	110.915
C3	C5	H12	110.856	C3	C5	H13	110.856
C4	C6	H14	110.915	C4	C6	H15	110.856
C4	C6	H16	110.856	C5	C3	H7	111.217
C5	C3	H8	111.217	C6	C4	H9	111.217
C6	C4	H10	111.217	H7	C3	H8	104.665
H9	C4	H10	104.665	H11	C5	H12	108.512
H11	C5	H13	108.512	H12	C5	H13	107.062
H14	C6	H15	108.512	H14	C6	H16	108.512
H15	C6	H16	107.062

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

using model chemistry: PBEPBEultrafine/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	-0.409
2	C	0.433
3	C	-0.381
4	C	-0.381
5	C	-0.476
6	C	-0.476
7	H	0.172
8	H	0.172
9	H	0.172
10	H	0.172
11	H	0.153
12	H	0.174
13	H	0.174
14	H	0.153
15	H	0.174
16	H	0.174

<r²>	216.970
(<r²>)^1/2	14.730

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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