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	hartrees
Energy at 0K	-271.572409
Energy at 298.15K
HF Energy	-271.572409
Nuclear repulsion energy	238.848422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3180	22.34
2	A₁	3099	3099	2.71
3	A₁	3068	3068	18.84
4	A₁	1779	1779	89.85
5	A₁	1546	1546	11.37
6	A₁	1515	1515	24.40
7	A₁	1472	1472	12.08
8	A₁	1395	1395	7.68
9	A₁	1151	1151	2.92
10	A₁	1062	1062	4.86
11	A₁	811	811	1.11
12	A₁	424	424	0.28
13	A₁	203	203	0.77
14	A₂	3184	3184	0.00
15	A₂	3096	3096	0.00
16	A₂	1542	1542	0.00
17	A₂	1292	1292	0.00
18	A₂	1046	1046	0.00
19	A₂	753	753	0.00
20	A₂	199	199	0.00
21	A₂	60	60	0.00
22	B₁	3184	3184	34.18
23	B₁	3106	3106	15.67
24	B₁	1542	1542	18.21
25	B₁	1333	1333	1.25
26	B₁	1179	1179	0.36
27	B₁	851	851	15.20
28	B₁	482	482	0.09
29	B₁	177	177	0.27
30	B₁	74	74	0.24
31	B₂	3180	3180	14.74
32	B₂	3099	3099	36.51
33	B₂	3061	3061	9.67
34	B₂	1546	1546	12.63
35	B₂	1505	1505	1.67
36	B₂	1471	1471	11.77
37	B₂	1423	1423	43.66
38	B₂	1185	1185	61.10
39	B₂	1069	1069	0.35
40	B₂	1001	1001	18.96
41	B₂	646	646	5.06
42	B₂	323	323	14.94

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.284
C2	0.000	0.000	0.050
C3	0.000	1.292	-0.743
C4	0.000	-1.292	-0.743
C5	0.000	2.533	0.144
C6	0.000	-2.533	0.144
H7	0.875	1.282	-1.407
H8	-0.875	1.282	-1.407
H9	-0.875	-1.282	-1.407
H10	0.875	-1.282	-1.407
H11	0.000	3.444	-0.460
H12	-0.879	2.542	0.792
H13	0.879	2.542	0.792
H14	0.000	-3.444	-0.460
H15	0.879	-2.542	0.792
H16	-0.879	-2.542	0.792

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2348	2.4045	2.4045	2.7782	2.7782	3.1072	3.1072	3.1072	3.1072	3.8603	2.7345	2.7345	3.8603	2.7345	2.7345
C2	1.2348		1.5161	1.5161	2.5352	2.5352	2.1288	2.1288	2.1288	2.1288	3.4811	2.7905	2.7905	3.4811	2.7905	2.7905
C3	2.4045	1.5161		2.5844	1.5258	3.9272	1.0985	1.0985	2.7989	2.7989	2.1700	2.1665	2.1665	4.7443	4.2230	4.2230
C4	2.4045	1.5161	2.5844		3.9272	1.5258	2.7989	2.7989	1.0985	1.0985	4.7443	4.2230	4.2230	2.1700	2.1665	2.1665
C5	2.7782	2.5352	1.5258	3.9272		5.0668	2.1767	2.1767	4.2108	4.2108	1.0924	1.0923	1.0923	6.0075	5.1918	5.1918
C6	2.7782	2.5352	3.9272	1.5258	5.0668		4.2108	4.2108	2.1767	2.1767	6.0075	5.1918	5.1918	1.0924	1.0923	1.0923
H7	3.1072	2.1288	1.0985	2.7989	2.1767	4.2108		1.7502	3.1045	2.5642	2.5170	3.0827	2.5350	4.8985	4.4118	4.7477
H8	3.1072	2.1288	1.0985	2.7989	2.1767	4.2108	1.7502		2.5642	3.1045	2.5170	2.5350	3.0827	4.8985	4.7477	4.4118
H9	3.1072	2.1288	2.7989	1.0985	4.2108	2.1767	3.1045	2.5642		1.7502	4.8985	4.4118	4.7477	2.5170	3.0827	2.5350
H10	3.1072	2.1288	2.7989	1.0985	4.2108	2.1767	2.5642	3.1045	1.7502		4.8985	4.7477	4.4118	2.5170	2.5350	3.0827
H11	3.8603	3.4811	2.1700	4.7443	1.0924	6.0075	2.5170	2.5170	4.8985	4.8985		1.7759	1.7759	6.8873	6.1783	6.1783
H12	2.7345	2.7905	2.1665	4.2230	1.0923	5.1918	3.0827	2.5350	4.4118	4.7477	1.7759		1.7581	6.1783	5.3797	5.0843
H13	2.7345	2.7905	2.1665	4.2230	1.0923	5.1918	2.5350	3.0827	4.7477	4.4118	1.7759	1.7581		6.1783	5.0843	5.3797
H14	3.8603	3.4811	4.7443	2.1700	6.0075	1.0924	4.8985	4.8985	2.5170	2.5170	6.8873	6.1783	6.1783		1.7759	1.7759
H15	2.7345	2.7905	4.2230	2.1665	5.1918	1.0923	4.4118	4.7477	3.0827	2.5350	6.1783	5.3797	5.0843	1.7759		1.7581
H16	2.7345	2.7905	4.2230	2.1665	5.1918	1.0923	4.7477	4.4118	2.5350	3.0827	6.1783	5.0843	5.3797	1.7759	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.532	O1	C2	C4	121.532
C2	C3	C5	112.906	C2	C3	H7	107.953
C2	C3	H8	107.953	C2	C4	C6	112.906
C2	C4	H9	107.953	C2	C4	H10	107.953
C3	C2	C4	116.935	C3	C5	H11	110.868
C3	C5	H12	110.593	C3	C5	H13	110.593
C4	C6	H14	110.868	C4	C6	H15	110.593
C4	C6	H16	110.593	C5	C3	H7	111.039
C5	C3	H8	111.039	C6	C4	H9	111.039
C6	C4	H10	111.039	H7	C3	H8	105.616
H9	C4	H10	105.616	H11	C5	H12	108.756
H11	C5	H13	108.756	H12	C5	H13	107.171
H14	C6	H15	108.756	H14	C6	H16	108.756
H15	C6	H16	107.171

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	-0.427
2	C	0.361
3	C	-0.368
4	C	-0.368
5	C	-0.426
6	C	-0.426
7	H	0.173
8	H	0.173
9	H	0.173
10	H	0.173
11	H	0.145
12	H	0.168
13	H	0.168
14	H	0.145
15	H	0.168
16	H	0.168

<r²>	214.292
(<r²>)^1/2	14.639

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)