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	hartrees
Energy at 0K	-269.998814
Energy at 298.15K
HF Energy	-269.998814
Nuclear repulsion energy	239.119073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3037	18.90
2	A₁	3086	2963	2.78
3	A₁	3064	2941	14.11
4	A₁	1770	1699	57.89
5	A₁	1559	1497	9.00
6	A₁	1508	1448	31.67
7	A₁	1469	1410	14.54
8	A₁	1378	1323	10.71
9	A₁	1139	1093	4.45
10	A₁	1042	1001	2.79
11	A₁	793	761	2.14
12	A₁	429	412	0.30
13	A₁	202	194	0.43
14	A₂	3165	3038	0.00
15	A₂	3088	2964	0.00
16	A₂	1559	1497	0.00
17	A₂	1304	1251	0.00
18	A₂	1051	1009	0.00
19	A₂	735	705	0.00
20	A₂	194	186	0.00
21	A₂	32	30	0.00
22	B₁	3166	3039	30.48
23	B₁	3099	2975	8.30
24	B₁	1559	1497	20.68
25	B₁	1352	1298	0.57
26	B₁	1172	1125	0.81
27	B₁	853	819	18.92
28	B₁	489	470	1.44
29	B₁	157	150	0.15
30	B₁	66	64	0.16
31	B₂	3163	3037	12.46
32	B₂	3086	2962	29.15
33	B₂	3055	2933	12.09
34	B₂	1559	1496	13.74
35	B₂	1497	1437	3.70
36	B₂	1470	1411	22.04
37	B₂	1388	1332	37.72
38	B₂	1160	1114	74.38
39	B₂	1053	1011	1.13
40	B₂	981	942	21.29
41	B₂	640	615	1.45
42	B₂	326	313	18.22

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.053
C3	0.000	1.287	-0.754
C4	0.000	-1.287	-0.754
C5	0.000	2.519	0.150
C6	0.000	-2.519	0.150
H7	0.880	1.279	-1.413
H8	-0.880	1.279	-1.413
H9	-0.880	-1.279	-1.413
H10	0.880	-1.279	-1.413
H11	0.000	3.440	-0.442
H12	-0.882	2.513	0.798
H13	0.882	2.513	0.798
H14	0.000	-3.440	-0.442
H15	0.882	-2.513	0.798
H16	-0.882	-2.513	0.798

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2321	2.4107	2.4107	2.7633	2.7633	3.1130	3.1130	3.1130	3.1130	3.8489	2.7075	2.7075	3.8489	2.7075	2.7075
C2	1.2321		1.5188	1.5188	2.5212	2.5212	2.1354	2.1354	2.1354	2.1354	3.4751	2.7655	2.7655	3.4751	2.7655	2.7655
C3	2.4107	1.5188		2.5740	1.5280	3.9120	1.0999	1.0999	2.7918	2.7918	2.1750	2.1650	2.1650	4.7369	4.1982	4.1982
C4	2.4107	1.5188	2.5740		3.9120	1.5280	2.7918	2.7918	1.0999	1.0999	4.7369	4.1982	4.1982	2.1750	2.1650	2.1650
C5	2.7633	2.5212	1.5280	3.9120		5.0387	2.1809	2.1809	4.2006	4.2006	1.0943	1.0941	1.0941	5.9883	5.1500	5.1500
C6	2.7633	2.5212	3.9120	1.5280	5.0387		4.2006	4.2006	2.1809	2.1809	5.9883	5.1500	5.1500	1.0943	1.0941	1.0941
H7	3.1130	2.1354	1.0999	2.7918	2.1809	4.2006		1.7601	3.1051	2.5580	2.5270	3.0847	2.5322	4.8973	4.3897	4.7300
H8	3.1130	2.1354	1.0999	2.7918	2.1809	4.2006	1.7601		2.5580	3.1051	2.5270	2.5322	3.0847	4.8973	4.7300	4.3897
H9	3.1130	2.1354	2.7918	1.0999	4.2006	2.1809	3.1051	2.5580		1.7601	4.8973	4.3897	4.7300	2.5270	3.0847	2.5322
H10	3.1130	2.1354	2.7918	1.0999	4.2006	2.1809	2.5580	3.1051	1.7601		4.8973	4.7300	4.3897	2.5270	2.5322	3.0847
H11	3.8489	3.4751	2.1750	4.7369	1.0943	5.9883	2.5270	2.5270	4.8973	4.8973		1.7813	1.7813	6.8793	6.1441	6.1441
H12	2.7075	2.7655	2.1650	4.1982	1.0941	5.1500	3.0847	2.5322	4.3897	4.7300	1.7813		1.7631	6.1441	5.3266	5.0263
H13	2.7075	2.7655	2.1650	4.1982	1.0941	5.1500	2.5322	3.0847	4.7300	4.3897	1.7813	1.7631		6.1441	5.0263	5.3266
H14	3.8489	3.4751	4.7369	2.1750	5.9883	1.0943	4.8973	4.8973	2.5270	2.5270	6.8793	6.1441	6.1441		1.7813	1.7813
H15	2.7075	2.7655	4.1982	2.1650	5.1500	1.0941	4.3897	4.7300	3.0847	2.5322	6.1441	5.3266	5.0263	1.7813		1.7631
H16	2.7075	2.7655	4.1982	2.1650	5.1500	1.0941	4.7300	4.3897	2.5322	3.0847	6.1441	5.0263	5.3266	1.7813	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.071	O1	C2	C4	122.071
C2	C3	C5	111.687	C2	C3	H7	108.202
C2	C3	H8	108.202	C2	C4	C6	111.687
C2	C4	H9	108.202	C2	C4	H10	108.202
C3	C2	C4	115.858	C3	C5	H11	111.006
C3	C5	H12	110.218	C3	C5	H13	110.218
C4	C6	H14	111.006	C4	C6	H15	110.218
C4	C6	H16	110.218	C5	C3	H7	111.129
C5	C3	H8	111.129	C6	C4	H9	111.129
C6	C4	H10	111.129	H7	C3	H8	106.276
H9	C4	H10	106.276	H11	C5	H12	108.975
H11	C5	H13	108.975	H12	C5	H13	107.362
H14	C6	H15	108.975	H14	C6	H16	108.975
H15	C6	H16	107.362

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

using model chemistry: HSEh1PBE/3-21G*

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	-0.451
2	C	0.464
3	C	-0.542
4	C	-0.542
5	C	-0.612
6	C	-0.612
7	H	0.240
8	H	0.240
9	H	0.240
10	H	0.240
11	H	0.208
12	H	0.230
13	H	0.230
14	H	0.208
15	H	0.230
16	H	0.230

<r²>	212.742
(<r²>)^1/2	14.586

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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