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	hartrees
Energy at 0K	-271.563600
Energy at 298.15K
HF Energy	-271.563600
Nuclear repulsion energy	240.022363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	3140	24.56
2	A₁	3065	3065	1.99
3	A₁	3043	3043	22.04
4	A₁	1819	1819	132.70
5	A₁	1492	1492	7.76
6	A₁	1454	1454	19.54
7	A₁	1411	1411	13.26
8	A₁	1353	1353	5.79
9	A₁	1125	1125	1.87
10	A₁	1032	1032	2.40
11	A₁	794	794	2.69
12	A₁	411	411	0.49
13	A₁	193	193	0.86
14	A₂	3144	3144	0.00
15	A₂	3063	3063	0.00
16	A₂	1484	1484	0.00
17	A₂	1259	1259	0.00
18	A₂	996	996	0.00
19	A₂	704	704	0.00
20	A₂	199	199	0.00
21	A₂	34	34	0.00
22	B₁	3144	3144	36.46
23	B₁	3074	3074	12.68
24	B₁	1484	1484	16.39
25	B₁	1305	1305	0.39
26	B₁	1138	1138	0.10
27	B₁	821	821	11.08
28	B₁	467	467	0.03
29	B₁	177	177	0.31
30	B₁	70	70	0.30
31	B₂	3140	3140	11.53
32	B₂	3064	3064	41.25
33	B₂	3033	3033	16.34
34	B₂	1493	1493	13.76
35	B₂	1439	1439	2.33
36	B₂	1410	1410	0.24
37	B₂	1394	1394	45.43
38	B₂	1147	1147	52.93
39	B₂	1013	1013	17.64
40	B₂	983	983	16.26
41	B₂	628	628	3.60
42	B₂	305	305	12.68

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.280
C2	0.000	0.000	0.073
C3	0.000	1.284	-0.726
C4	0.000	-1.284	-0.726
C5	0.000	2.536	0.126
C6	0.000	-2.536	0.126
H7	0.869	1.258	-1.394
H8	-0.869	1.258	-1.394
H9	-0.869	-1.258	-1.394
H10	0.869	-1.258	-1.394
H11	0.000	3.430	-0.498
H12	-0.877	2.567	0.773
H13	0.877	2.567	0.773
H14	0.000	-3.430	-0.498
H15	0.877	-2.567	0.773
H16	-0.877	-2.567	0.773

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2063	2.3815	2.3815	2.7856	2.7856	3.0799	3.0799	3.0799	3.0799	3.8635	2.7592	2.7592	3.8635	2.7592	2.7592
C2	1.2063		1.5127	1.5127	2.5364	2.5364	2.1189	2.1189	2.1189	2.1189	3.4775	2.8013	2.8013	3.4775	2.8013	2.8013
C3	2.3815	1.5127		2.5685	1.5143	3.9140	1.0962	1.0962	2.7682	2.7682	2.1581	2.1592	2.1592	4.7200	4.2246	4.2246
C4	2.3815	1.5127	2.5685		3.9140	1.5143	2.7682	2.7682	1.0962	1.0962	4.7200	4.2246	4.2246	2.1581	2.1592	2.1592
C5	2.7856	2.5364	1.5143	3.9140		5.0716	2.1681	2.1681	4.1783	4.1783	1.0909	1.0902	1.0902	5.9986	5.2175	5.2175
C6	2.7856	2.5364	3.9140	1.5143	5.0716		4.1783	4.1783	2.1681	2.1681	5.9986	5.2175	5.2175	1.0909	1.0902	1.0902
H7	3.0799	2.1189	1.0962	2.7682	2.1681	4.1783		1.7372	3.0570	2.5155	2.5055	3.0756	2.5322	4.8513	4.3960	4.7299
H8	3.0799	2.1189	1.0962	2.7682	2.1681	4.1783	1.7372		2.5155	3.0570	2.5055	2.5322	3.0756	4.8513	4.7299	4.3960
H9	3.0799	2.1189	2.7682	1.0962	4.1783	2.1681	3.0570	2.5155		1.7372	4.8513	4.3960	4.7299	2.5055	3.0756	2.5322
H10	3.0799	2.1189	2.7682	1.0962	4.1783	2.1681	2.5155	3.0570	1.7372		4.8513	4.7299	4.3960	2.5055	2.5322	3.0756
H11	3.8635	3.4775	2.1581	4.7200	1.0909	5.9986	2.5055	2.5055	4.8513	4.8513		1.7696	1.7696	6.8605	6.1926	6.1926
H12	2.7592	2.8013	2.1592	4.2246	1.0902	5.2175	3.0756	2.5322	4.3960	4.7299	1.7696		1.7540	6.1926	5.4247	5.1333
H13	2.7592	2.8013	2.1592	4.2246	1.0902	5.2175	2.5322	3.0756	4.7299	4.3960	1.7696	1.7540		6.1926	5.1333	5.4247
H14	3.8635	3.4775	4.7200	2.1581	5.9986	1.0909	4.8513	4.8513	2.5055	2.5055	6.8605	6.1926	6.1926		1.7696	1.7696
H15	2.7592	2.8013	4.2246	2.1592	5.2175	1.0902	4.3960	4.7299	3.0756	2.5322	6.1926	5.4247	5.1333	1.7696		1.7540
H16	2.7592	2.8013	4.2246	2.1592	5.2175	1.0902	4.7299	4.3960	2.5322	3.0756	6.1926	5.1333	5.4247	1.7696	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.896	O1	C2	C4	121.896
C2	C3	C5	113.842	C2	C3	H7	107.549
C2	C3	H8	107.549	C2	C4	C6	113.842
C2	C4	H9	107.549	C2	C4	H10	107.549
C3	C2	C4	116.208	C3	C5	H11	110.814
C3	C5	H12	110.944	C3	C5	H13	110.944
C4	C6	H14	110.814	C4	C6	H15	110.944
C4	C6	H16	110.944	C5	C3	H7	111.295
C5	C3	H8	111.295	C6	C4	H9	111.295
C6	C4	H10	111.295	H7	C3	H8	104.815
H9	C4	H10	104.815	H11	C5	H12	108.452
H11	C5	H13	108.452	H12	C5	H13	107.107
H14	C6	H15	108.452	H14	C6	H16	108.452
H15	C6	H16	107.107

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

using model chemistry: PBE1PBE/Def2TZVPP

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	-0.307
2	C	0.193
3	C	-0.114
4	C	-0.114
5	C	-0.241
6	C	-0.241
7	H	0.076
8	H	0.076
9	H	0.076
10	H	0.076
11	H	0.083
12	H	0.089
13	H	0.089
14	H	0.083
15	H	0.089
16	H	0.089

<r²>	213.553
(<r²>)^1/2	14.613

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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