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	hartrees
Energy at 0K	-271.495344
Energy at 298.15K
HF Energy	-271.201895
Nuclear repulsion energy	238.368438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3023	28.01
2	A₁	3075	2945	1.80
3	A₁	3052	2923	29.53
4	A₁	1783	1708	101.06
5	A₁	1489	1426	5.64
6	A₁	1453	1392	11.66
7	A₁	1412	1352	9.83
8	A₁	1355	1298	5.82
9	A₁	1123	1076	1.21
10	A₁	1031	988	2.15
11	A₁	791	757	1.68
12	A₁	411	394	0.46
13	A₁	197	188	0.48
14	A₂	3162	3028	0.00
15	A₂	3077	2947	0.00
16	A₂	1481	1419	0.00
17	A₂	1263	1209	0.00
18	A₂	1000	958	0.00
19	A₂	714	684	0.00
20	A₂	218	209	0.00
21	A₂	26	25	0.00
22	B₁	3163	3029	40.02
23	B₁	3088	2957	21.58
24	B₁	1481	1419	12.14
25	B₁	1305	1250	0.69
26	B₁	1139	1091	0.21
27	B₁	824	789	9.17
28	B₁	471	451	0.05
29	B₁	193	185	0.26
30	B₁	69	66	0.17
31	B₂	3156	3023	14.73
32	B₂	3074	2944	42.27
33	B₂	3042	2914	12.53
34	B₂	1489	1426	12.53
35	B₂	1439	1378	1.44
36	B₂	1412	1352	1.63
37	B₂	1396	1337	29.04
38	B₂	1149	1100	59.63
39	B₂	1019	976	15.68
40	B₂	983	942	14.64
41	B₂	626	599	4.72
42	B₂	312	299	12.84

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.283
C2	0.000	0.000	0.064
C3	0.000	1.296	-0.737
C4	0.000	-1.296	-0.737
C5	0.000	2.546	0.136
C6	0.000	-2.546	0.136
H7	0.877	1.276	-1.409
H8	-0.877	1.276	-1.409
H9	-0.877	-1.276	-1.409
H10	0.877	-1.276	-1.409
H11	0.000	3.456	-0.482
H12	-0.884	2.567	0.789
H13	0.884	2.567	0.789
H14	0.000	-3.456	-0.482
H15	0.884	-2.567	0.789
H16	-0.884	-2.567	0.789

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2194	2.3999	2.3999	2.7928	2.7928	3.1055	3.1055	3.1055	3.1055	3.8807	2.7597	2.7597	3.8807	2.7597	2.7597
C2	1.2194		1.5234	1.5234	2.5475	2.5475	2.1368	2.1368	2.1368	2.1368	3.4987	2.8102	2.8102	3.4987	2.8102	2.8102
C3	2.3999	1.5234		2.5924	1.5249	3.9406	1.1050	1.1050	2.7996	2.7996	2.1745	2.1736	2.1736	4.7588	4.2466	4.2466
C4	2.3999	1.5234	2.5924		3.9406	1.5249	2.7996	2.7996	1.1050	1.1050	4.7588	4.2466	4.2466	2.1745	2.1736	2.1736
C5	2.7928	2.5475	1.5249	3.9406		5.0929	2.1840	2.1840	4.2153	4.2153	1.0999	1.0994	1.0994	6.0340	5.2302	5.2302
C6	2.7928	2.5475	3.9406	1.5249	5.0929		4.2153	4.2153	2.1840	2.1840	6.0340	5.2302	5.2302	1.0999	1.0994	1.0994
H7	3.1055	2.1368	1.1050	2.7996	2.1840	4.2153		1.7536	3.0968	2.5524	2.5253	3.0981	2.5488	4.9009	4.4272	4.7647
H8	3.1055	2.1368	1.1050	2.7996	2.1840	4.2153	1.7536		2.5524	3.0968	2.5253	2.5488	3.0981	4.9009	4.7647	4.4272
H9	3.1055	2.1368	2.7996	1.1050	4.2153	2.1840	3.0968	2.5524		1.7536	4.9009	4.4272	4.7647	2.5253	3.0981	2.5488
H10	3.1055	2.1368	2.7996	1.1050	4.2153	2.1840	2.5524	3.0968	1.7536		4.9009	4.7647	4.4272	2.5253	2.5488	3.0981
H11	3.8807	3.4987	2.1745	4.7588	1.0999	6.0340	2.5253	2.5253	4.9009	4.9009		1.7857	1.7857	6.9115	6.2187	6.2187
H12	2.7597	2.8102	2.1736	4.2466	1.0994	5.2302	3.0981	2.5488	4.4272	4.7647	1.7857		1.7689	6.2187	5.4301	5.1339
H13	2.7597	2.8102	2.1736	4.2466	1.0994	5.2302	2.5488	3.0981	4.7647	4.4272	1.7857	1.7689		6.2187	5.1339	5.4301
H14	3.8807	3.4987	4.7588	2.1745	6.0340	1.0999	4.9009	4.9009	2.5253	2.5253	6.9115	6.2187	6.2187		1.7857	1.7857
H15	2.7597	2.8102	4.2466	2.1736	5.2302	1.0994	4.4272	4.7647	3.0981	2.5488	6.2187	5.4301	5.1339	1.7857		1.7689
H16	2.7597	2.8102	4.2466	2.1736	5.2302	1.0994	4.7647	4.4272	2.5488	3.0981	6.2187	5.1339	5.4301	1.7857	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.695	O1	C2	C4	121.695
C2	C3	C5	113.381	C2	C3	H7	107.710
C2	C3	H8	107.710	C2	C4	C6	113.381
C2	C4	H9	107.710	C2	C4	H10	107.710
C3	C2	C4	116.611	C3	C5	H11	110.840
C3	C5	H12	110.803	C3	C5	H13	110.803
C4	C6	H14	110.840	C4	C6	H15	110.803
C4	C6	H16	110.803	C5	C3	H7	111.289
C5	C3	H8	111.289	C6	C4	H9	111.289
C6	C4	H10	111.289	H7	C3	H8	105.030
H9	C4	H10	105.030	H11	C5	H12	108.576
H11	C5	H13	108.576	H12	C5	H13	107.125
H14	C6	H15	108.576	H14	C6	H16	108.576
H15	C6	H16	107.125

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

using model chemistry: B2PLYP/cc-pVDZ

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	-0.212
2	C	0.052
3	C	-0.080
4	C	-0.080
5	C	-0.013
6	C	-0.013
7	H	0.039
8	H	0.039
9	H	0.039
10	H	0.039
11	H	0.020
12	H	0.038
13	H	0.038
14	H	0.020
15	H	0.038
16	H	0.038

<r²>	215.897
(<r²>)^1/2	14.693

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

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

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