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	hartrees
Energy at 0K	-271.756396
Energy at 298.15K
HF Energy	-271.756396
Nuclear repulsion energy	240.198026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3013	16.79
2	A₁	3078	2942	1.77
3	A₁	3056	2921	15.77
4	A₁	1837	1755	143.56
5	A₁	1504	1438	7.27
6	A₁	1467	1402	18.28
7	A₁	1423	1360	11.77
8	A₁	1367	1306	3.07
9	A₁	1130	1080	2.39
10	A₁	1036	990	2.09
11	A₁	800	765	2.21
12	A₁	414	396	0.50
13	A₁	199	190	1.04
14	A₂	3153	3014	0.00
15	A₂	3077	2941	0.00
16	A₂	1502	1435	0.00
17	A₂	1268	1212	0.00
18	A₂	1010	965	0.00
19	A₂	711	679	0.00
20	A₂	243	232	0.00
21	A₂	63	60	0.00
22	B₁	3154	3014	27.60
23	B₁	3088	2951	9.22
24	B₁	1502	1436	14.81
25	B₁	1317	1259	0.32
26	B₁	1149	1098	0.06
27	B₁	822	786	9.52
28	B₁	475	454	0.03
29	B₁	228	218	0.37
30	B₁	72	68	0.38
31	B₂	3152	3013	11.30
32	B₂	3078	2942	35.40
33	B₂	3048	2913	13.26
34	B₂	1505	1438	13.61
35	B₂	1454	1390	3.19
36	B₂	1423	1360	0.65
37	B₂	1406	1344	37.27
38	B₂	1154	1103	56.03
39	B₂	1028	982	13.33
40	B₂	985	941	15.82
41	B₂	634	606	5.47
42	B₂	316	302	12.47

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.270
C2	0.000	0.000	0.064
C3	0.000	1.288	-0.733
C4	0.000	-1.288	-0.733
C5	0.000	2.530	0.138
C6	0.000	-2.530	0.138
H7	0.870	1.265	-1.396
H8	-0.870	1.265	-1.396
H9	-0.870	-1.265	-1.396
H10	0.870	-1.265	-1.396
H11	0.000	3.431	-0.473
H12	-0.876	2.546	0.783
H13	0.876	2.546	0.783
H14	0.000	-3.431	-0.473
H15	0.876	-2.546	0.783
H16	-0.876	-2.546	0.783

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2059	2.3814	2.3814	2.7719	2.7719	3.0766	3.0766	3.0766	3.0766	3.8485	2.7359	2.7359	3.8485	2.7359	2.7359
C2	1.2059		1.5145	1.5145	2.5314	2.5314	2.1187	2.1187	2.1187	2.1187	3.4729	2.7866	2.7866	3.4729	2.7866	2.7866
C3	2.3814	1.5145		2.5751	1.5178	3.9160	1.0938	1.0938	2.7766	2.7766	2.1593	2.1565	2.1565	4.7259	4.2144	4.2144
C4	2.3814	1.5145	2.5751		3.9160	1.5178	2.7766	2.7766	1.0938	1.0938	4.7259	4.2144	4.2144	2.1593	2.1565	2.1565
C5	2.7719	2.5314	1.5178	3.9160		5.0606	2.1709	2.1709	4.1848	4.1848	1.0886	1.0884	1.0884	5.9927	5.1913	5.1913
C6	2.7719	2.5314	3.9160	1.5178	5.0606		4.1848	4.1848	2.1709	2.1709	5.9927	5.1913	5.1913	1.0886	1.0884	1.0884
H7	3.0766	2.1187	1.0938	2.7766	2.1709	4.1848		1.7391	3.0695	2.5293	2.5104	3.0725	2.5282	4.8640	4.3897	4.7241
H8	3.0766	2.1187	1.0938	2.7766	2.1709	4.1848	1.7391		2.5293	3.0695	2.5104	2.5282	3.0725	4.8640	4.7241	4.3897
H9	3.0766	2.1187	2.7766	1.0938	4.1848	2.1709	3.0695	2.5293		1.7391	4.8640	4.3897	4.7241	2.5104	3.0725	2.5282
H10	3.0766	2.1187	2.7766	1.0938	4.1848	2.1709	2.5293	3.0695	1.7391		4.8640	4.7241	4.3897	2.5104	2.5282	3.0725
H11	3.8485	3.4729	2.1593	4.7259	1.0886	5.9927	2.5104	2.5104	4.8640	4.8640		1.7693	1.7693	6.8623	6.1699	6.1699
H12	2.7359	2.7866	2.1565	4.2144	1.0884	5.1913	3.0725	2.5282	4.3897	4.7241	1.7693		1.7528	6.1699	5.3845	5.0913
H13	2.7359	2.7866	2.1565	4.2144	1.0884	5.1913	2.5282	3.0725	4.7241	4.3897	1.7693	1.7528		6.1699	5.0913	5.3845
H14	3.8485	3.4729	4.7259	2.1593	5.9927	1.0886	4.8640	4.8640	2.5104	2.5104	6.8623	6.1699	6.1699		1.7693	1.7693
H15	2.7359	2.7866	4.2144	2.1565	5.1913	1.0884	4.3897	4.7241	3.0725	2.5282	6.1699	5.3845	5.0913	1.7693		1.7528
H16	2.7359	2.7866	4.2144	2.1565	5.1913	1.0884	4.7241	4.3897	2.5282	3.0725	6.1699	5.0913	5.3845	1.7693	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.772	O1	C2	C4	121.772
C2	C3	C5	113.190	C2	C3	H7	107.541
C2	C3	H8	107.541	C2	C4	C6	113.190
C2	C4	H9	107.541	C2	C4	H10	107.541
C3	C2	C4	116.456	C3	C5	H11	110.807
C3	C5	H12	110.602	C3	C5	H13	110.602
C4	C6	H14	110.807	C4	C6	H15	110.602
C4	C6	H16	110.602	C5	C3	H7	111.422
C5	C3	H8	111.422	C6	C4	H9	111.422
C6	C4	H10	111.422	H7	C3	H8	105.308
H9	C4	H10	105.308	H11	C5	H12	108.732
H11	C5	H13	108.732	H12	C5	H13	107.267
H14	C6	H15	108.732	H14	C6	H16	108.732
H15	C6	H16	107.267

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

using model chemistry: M06-2X/aug-cc-pVTZ

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	-0.851
2	C	0.993
3	C	-0.432
4	C	-0.432
5	C	-0.919
6	C	-0.919
7	H	0.294
8	H	0.294
9	H	0.294
10	H	0.294
11	H	0.172
12	H	0.260
13	H	0.260
14	H	0.172
15	H	0.260
16	H	0.260

<r²>	213.119
(<r²>)^1/2	14.599

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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