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	hartrees
Energy at 0K	-271.293218
Energy at 298.15K
HF Energy	-271.095215
Nuclear repulsion energy	237.233906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3156	34.93
2	A₁	3079	3079	1.75
3	A₁	3048	3048	28.24
4	A₁	1684	1684	55.67
5	A₁	1561	1561	9.38
6	A₁	1530	1530	22.87
7	A₁	1482	1482	7.87
8	A₁	1398	1398	9.94
9	A₁	1145	1145	3.66
10	A₁	1051	1051	3.19
11	A₁	794	794	1.03
12	A₁	419	419	0.32
13	A₁	201	201	0.63
14	A₂	3165	3165	0.00
15	A₂	3071	3071	0.00
16	A₂	1557	1557	0.00
17	A₂	1306	1306	0.00
18	A₂	1054	1054	0.00
19	A₂	761	761	0.00
20	A₂	201	201	0.00
21	A₂	35	35	0.00
22	B₁	3166	3166	50.58
23	B₁	3082	3082	23.83
24	B₁	1557	1557	13.72
25	B₁	1340	1340	1.24
26	B₁	1187	1187	0.32
27	B₁	855	855	12.69
28	B₁	476	476	0.05
29	B₁	181	181	0.26
30	B₁	64	64	0.19
31	B₂	3156	3156	16.06
32	B₂	3078	3078	46.33
33	B₂	3039	3039	10.83
34	B₂	1561	1561	9.35
35	B₂	1522	1522	1.01
36	B₂	1482	1482	8.24
37	B₂	1414	1414	23.94
38	B₂	1178	1178	68.61
39	B₂	1069	1069	1.47
40	B₂	982	982	18.30
41	B₂	635	635	3.99
42	B₂	319	319	13.93

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.304
C2	0.000	0.000	0.054
C3	0.000	1.299	-0.743
C4	0.000	-1.299	-0.743
C5	0.000	2.556	0.135
C6	0.000	-2.556	0.135
H7	0.876	1.289	-1.408
H8	-0.876	1.289	-1.408
H9	-0.876	-1.289	-1.408
H10	0.876	-1.289	-1.408
H11	0.000	3.459	-0.484
H12	-0.881	2.578	0.783
H13	0.881	2.578	0.783
H14	0.000	-3.459	-0.484
H15	0.881	-2.578	0.783
H16	-0.881	-2.578	0.783

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2505	2.4245	2.4245	2.8110	2.8110	3.1285	3.1285	3.1285	3.1285	3.8937	2.7740	2.7740	3.8937	2.7740	2.7740
C2	1.2505		1.5240	1.5240	2.5577	2.5577	2.1370	2.1370	2.1370	2.1370	3.5002	2.8205	2.8205	3.5002	2.8205	2.8205
C3	2.4245	1.5240		2.5988	1.5334	3.9545	1.1000	1.1000	2.8126	2.8126	2.1746	2.1769	2.1769	4.7650	4.2591	4.2591
C4	2.4245	1.5240	2.5988		3.9545	1.5334	2.8126	2.8126	1.1000	1.1000	4.7650	4.2591	4.2591	2.1746	2.1769	2.1769
C5	2.8110	2.5577	1.5334	3.9545		5.1129	2.1808	2.1808	4.2355	4.2355	1.0946	1.0935	1.0935	6.0469	5.2499	5.2499
C6	2.8110	2.5577	3.9545	1.5334	5.1129		4.2355	4.2355	2.1808	2.1808	6.0469	5.2499	5.2499	1.0946	1.0935	1.0935
H7	3.1285	2.1370	1.1000	2.8126	2.1808	4.2355		1.7510	3.1168	2.5785	2.5153	3.0902	2.5425	4.9155	4.4453	4.7797
H8	3.1285	2.1370	1.1000	2.8126	2.1808	4.2355	1.7510		2.5785	3.1168	2.5153	2.5425	3.0902	4.9155	4.7797	4.4453
H9	3.1285	2.1370	2.8126	1.1000	4.2355	2.1808	3.1168	2.5785		1.7510	4.9155	4.4453	4.7797	2.5153	3.0902	2.5425
H10	3.1285	2.1370	2.8126	1.1000	4.2355	2.1808	2.5785	3.1168	1.7510		4.9155	4.7797	4.4453	2.5153	2.5425	3.0902
H11	3.8937	3.5002	2.1746	4.7650	1.0946	6.0469	2.5153	2.5153	4.9155	4.9155		1.7768	1.7768	6.9172	6.2311	6.2311
H12	2.7740	2.8205	2.1769	4.2591	1.0935	5.2499	3.0902	2.5425	4.4453	4.7797	1.7768		1.7616	6.2311	5.4493	5.1567
H13	2.7740	2.8205	2.1769	4.2591	1.0935	5.2499	2.5425	3.0902	4.7797	4.4453	1.7768	1.7616		6.2311	5.1567	5.4493
H14	3.8937	3.5002	4.7650	2.1746	6.0469	1.0946	4.9155	4.9155	2.5153	2.5153	6.9172	6.2311	6.2311		1.7768	1.7768
H15	2.7740	2.8205	4.2591	2.1769	5.2499	1.0935	4.4453	4.7797	3.0902	2.5425	6.2311	5.4493	5.1567	1.7768		1.7616
H16	2.7740	2.8205	4.2591	2.1769	5.2499	1.0935	4.7797	4.4453	2.5425	3.0902	6.2311	5.1567	5.4493	1.7768	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.504	O1	C2	C4	121.504
C2	C3	C5	113.561	C2	C3	H7	107.966
C2	C3	H8	107.966	C2	C4	C6	113.561
C2	C4	H9	107.966	C2	C4	H10	107.966
C3	C2	C4	116.991	C3	C5	H11	110.573
C3	C5	H12	110.827	C3	C5	H13	110.827
C4	C6	H14	110.573	C4	C6	H15	110.827
C4	C6	H16	110.827	C5	C3	H7	110.745
C5	C3	H8	110.745	C6	C4	H9	110.745
C6	C4	H10	110.745	H7	C3	H8	105.486
H9	C4	H10	105.486	H11	C5	H12	108.595
H11	C5	H13	108.595	H12	C5	H13	107.321
H14	C6	H15	108.595	H14	C6	H16	108.595
H15	C6	H16	107.321

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

using model chemistry: B2PLYP/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	-0.426
2	C	0.390
3	C	-0.342
4	C	-0.342
5	C	-0.395
6	C	-0.395
7	H	0.158
8	H	0.158
9	H	0.158
10	H	0.158
11	H	0.130
12	H	0.154
13	H	0.154
14	H	0.130
15	H	0.154
16	H	0.154

<r²>	217.573
(<r²>)^1/2	14.750

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

using model chemistry: B2PLYP/6-31G

States and conformations

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