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	hartrees
Energy at 0K	-268.206338
Energy at 298.15K
HF Energy	-268.206338
Nuclear repulsion energy	231.077452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3375	3122	3.17
2	A₁	3218	2977	3.30
3	A₁	3213	2973	0.01
4	A₁	1764	1632	20.48
5	A₁	1643	1520	5.71
6	A₁	1604	1484	4.37
7	A₁	1527	1413	2.12
8	A₁	1401	1296	0.76
9	A₁	1147	1061	1.69
10	A₁	1044	965	0.92
11	A₁	765	708	3.95
12	A₁	379	351	0.01
13	A₁	168	156	0.20
14	A₂	3379	3126	0.00
15	A₂	3310	3063	0.00
16	A₂	1637	1514	0.00
17	A₂	1330	1231	0.00
18	A₂	1060	981	0.00
19	A₂	770	712	0.00
20	A₂	167	155	0.00
21	A₂	31	29	0.00
22	B₁	3379	3126	5.80
23	B₁	3314	3066	2.95
24	B₁	1637	1515	5.87
25	B₁	1349	1248	0.04
26	B₁	1163	1076	0.07
27	B₁	846	783	12.65
28	B₁	447	414	0.34
29	B₁	138	128	0.01
30	B₁	50	46	0.05
31	B₂	3375	3122	1.17
32	B₂	3216	2975	11.86
33	B₂	3211	2971	0.81
34	B₂	1643	1520	2.52
35	B₂	1602	1482	0.59
36	B₂	1527	1412	0.24
37	B₂	1410	1305	1.87
38	B₂	1141	1056	53.63
39	B₂	1046	968	10.81
40	B₂	972	899	45.80
41	B₂	588	544	0.99
42	B₂	260	241	3.10

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.371
C2	0.000	0.000	0.107
C3	0.000	1.335	-0.768
C4	0.000	-1.335	-0.768
C5	0.000	2.629	0.112
C6	0.000	-2.629	0.112
H7	0.895	1.316	-1.431
H8	-0.895	1.316	-1.431
H9	-0.895	-1.316	-1.431
H10	0.895	-1.316	-1.431
H11	0.000	3.535	-0.528
H12	-0.897	2.657	0.762
H13	0.897	2.657	0.762
H14	0.000	-3.535	-0.528
H15	0.897	-2.657	0.762
H16	-0.897	-2.657	0.762

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2646	2.5220	2.5220	2.9154	2.9154	3.2231	3.2231	3.2231	3.2231	4.0128	2.8698	2.8698	4.0128	2.8698	2.8698
C2	1.2646		1.5962	1.5962	2.6294	2.6294	2.2133	2.2133	2.2133	2.2133	3.5912	2.8799	2.8799	3.5912	2.8799	2.8799
C3	2.5220	1.5962		2.6700	1.5654	4.0609	1.1137	1.1137	2.8756	2.8756	2.2126	2.2124	2.2124	4.8755	4.3684	4.3684
C4	2.5220	1.5962	2.6700		4.0609	1.5654	2.8756	2.8756	1.1137	1.1137	4.8755	4.3684	4.3684	2.2126	2.2124	2.2124
C5	2.9154	2.6294	1.5654	4.0609		5.2587	2.2151	2.2151	4.3302	4.3302	1.1089	1.1083	1.1083	6.1971	5.4012	5.4012
C6	2.9154	2.6294	4.0609	1.5654	5.2587		4.3302	4.3302	2.2151	2.2151	6.1971	5.4012	5.4012	1.1089	1.1083	1.1083
H7	3.2231	2.2133	1.1137	2.8756	2.2151	4.3302		1.7893	3.1830	2.6325	2.5567	3.1336	2.5708	5.0146	4.5385	4.8794
H8	3.2231	2.2133	1.1137	2.8756	2.2151	4.3302	1.7893		2.6325	3.1830	2.5567	2.5708	3.1336	5.0146	4.8794	4.5385
H9	3.2231	2.2133	2.8756	1.1137	4.3302	2.2151	3.1830	2.6325		1.7893	5.0146	4.5385	4.8794	2.5567	3.1336	2.5708
H10	3.2231	2.2133	2.8756	1.1137	4.3302	2.2151	2.6325	3.1830	1.7893		5.0146	4.8794	4.5385	2.5567	2.5708	3.1336
H11	4.0128	3.5912	2.2126	4.8755	1.1089	6.1971	2.5567	2.5567	5.0146	5.0146		1.8002	1.8002	7.0691	6.3879	6.3879
H12	2.8698	2.8799	2.2124	4.3684	1.1083	5.4012	3.1336	2.5708	4.5385	4.8794	1.8002		1.7944	6.3879	5.6088	5.3140
H13	2.8698	2.8799	2.2124	4.3684	1.1083	5.4012	2.5708	3.1336	4.8794	4.5385	1.8002	1.7944		6.3879	5.3140	5.6088
H14	4.0128	3.5912	4.8755	2.2126	6.1971	1.1089	5.0146	5.0146	2.5567	2.5567	7.0691	6.3879	6.3879		1.8002	1.8002
H15	2.8698	2.8799	4.3684	2.2124	5.4012	1.1083	4.5385	4.8794	3.1336	2.5708	6.3879	5.6088	5.3140	1.8002		1.7944
H16	2.8698	2.8799	4.3684	2.2124	5.4012	1.1083	4.8794	4.5385	2.5708	3.1336	6.3879	5.3140	5.6088	1.8002	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.243	O1	C2	C4	123.243
C2	C3	C5	112.535	C2	C3	H7	108.197
C2	C3	H8	108.197	C2	C4	C6	112.535
C2	C4	H9	108.197	C2	C4	H10	108.197
C3	C2	C4	113.513	C3	C5	H11	110.496
C3	C5	H12	110.517	C3	C5	H13	110.517
C4	C6	H14	110.496	C4	C6	H15	110.517
C4	C6	H16	110.517	C5	C3	H7	110.411
C5	C3	H8	110.411	C6	C4	H9	110.411
C6	C4	H10	110.411	H7	C3	H8	106.891
H9	C4	H10	106.891	H11	C5	H12	108.568
H11	C5	H13	108.568	H12	C5	H13	108.100
H14	C6	H15	108.568	H14	C6	H16	108.568
H15	C6	H16	108.100

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

using model chemistry: BLYP/STO-3G

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	-0.168
2	C	0.140
3	C	-0.146
4	C	-0.146
5	C	-0.212
6	C	-0.212
7	H	0.074
8	H	0.074
9	H	0.074
10	H	0.074
11	H	0.072
12	H	0.076
13	H	0.076
14	H	0.072
15	H	0.076
16	H	0.076

<r²>	226.470
(<r²>)^1/2	15.049

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

using model chemistry: BLYP/STO-3G

States and conformations

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