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	hartrees
Energy at 0K	-270.151820
Energy at 298.15K
HF Energy	-270.151820
Nuclear repulsion energy	239.651808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3036	19.17
2	A₁	3096	2962	3.07
3	A₁	3074	2941	14.64
4	A₁	1772	1695	58.23
5	A₁	1561	1493	7.80
6	A₁	1509	1444	29.92
7	A₁	1471	1407	14.99
8	A₁	1373	1313	10.00
9	A₁	1137	1088	4.20
10	A₁	1035	990	2.74
11	A₁	792	758	1.96
12	A₁	428	410	0.28
13	A₁	209	200	0.38
14	A₂	3174	3036	0.00
15	A₂	3100	2966	0.00
16	A₂	1562	1495	0.00
17	A₂	1299	1243	0.00
18	A₂	1048	1003	0.00
19	A₂	734	702	0.00
20	A₂	204	196	0.00
21	A₂	46	44	0.00
22	B₁	3174	3037	32.53
23	B₁	3109	2975	8.96
24	B₁	1563	1495	20.03
25	B₁	1345	1287	0.68
26	B₁	1170	1120	0.81
27	B₁	849	812	17.89
28	B₁	486	465	1.23
29	B₁	172	164	0.19
30	B₁	70	67	0.14
31	B₂	3173	3036	14.08
32	B₂	3096	2962	29.15
33	B₂	3067	2934	10.99
34	B₂	1561	1493	13.46
35	B₂	1499	1434	3.70
36	B₂	1471	1407	18.45
37	B₂	1385	1325	38.10
38	B₂	1158	1108	75.71
39	B₂	1052	1006	1.48
40	B₂	979	936	19.18
41	B₂	640	612	1.77
42	B₂	343	328	18.08

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.273
C2	0.000	0.000	0.043
C3	0.000	1.289	-0.758
C4	0.000	-1.289	-0.758
C5	0.000	2.509	0.160
C6	0.000	-2.509	0.160
H7	0.879	1.286	-1.415
H8	-0.879	1.286	-1.415
H9	-0.879	-1.286	-1.415
H10	0.879	-1.286	-1.415
H11	0.000	3.435	-0.417
H12	-0.879	2.492	0.807
H13	0.879	2.492	0.807
H14	0.000	-3.435	-0.417
H15	0.879	-2.492	0.807
H16	-0.879	-2.492	0.807

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2303	2.4053	2.4053	2.7449	2.7449	3.1064	3.1064	3.1064	3.1064	3.8287	2.6835	2.6835	3.8287	2.6835	2.6835
C2	1.2303		1.5172	1.5172	2.5121	2.5121	2.1331	2.1331	2.1331	2.1331	3.4661	2.7510	2.7510	3.4661	2.7510	2.7510
C3	2.4053	1.5172		2.5776	1.5275	3.9077	1.0969	1.0969	2.7989	2.7989	2.1735	2.1610	2.1610	4.7365	4.1854	4.1854
C4	2.4053	1.5172	2.5776		3.9077	1.5275	2.7989	2.7989	1.0969	1.0969	4.7365	4.1854	4.1854	2.1735	2.1610	2.1610
C5	2.7449	2.5121	1.5275	3.9077		5.0188	2.1794	2.1794	4.2023	4.2023	1.0915	1.0914	1.0914	5.9728	5.1192	5.1192
C6	2.7449	2.5121	3.9077	1.5275	5.0188		4.2023	4.2023	2.1794	2.1794	5.9728	5.1192	5.1192	1.0915	1.0914	1.0914
H7	3.1064	2.1331	1.0969	2.7989	2.1794	4.2023		1.7571	3.1151	2.5723	2.5271	3.0790	2.5280	4.9051	4.3831	4.7224
H8	3.1064	2.1331	1.0969	2.7989	2.1794	4.2023	1.7571		2.5723	3.1151	2.5271	2.5280	3.0790	4.9051	4.7224	4.3831
H9	3.1064	2.1331	2.7989	1.0969	4.2023	2.1794	3.1151	2.5723		1.7571	4.9051	4.3831	4.7224	2.5271	3.0790	2.5280
H10	3.1064	2.1331	2.7989	1.0969	4.2023	2.1794	2.5723	3.1151	1.7571		4.9051	4.7224	4.3831	2.5271	2.5280	3.0790
H11	3.8287	3.4661	2.1735	4.7365	1.0915	5.9728	2.5271	2.5271	4.9051	4.9051		1.7780	1.7780	6.8708	6.1162	6.1162
H12	2.6835	2.7510	2.1610	4.1854	1.0914	5.1192	3.0790	2.5280	4.3831	4.7224	1.7780		1.7584	6.1162	5.2855	4.9844
H13	2.6835	2.7510	2.1610	4.1854	1.0914	5.1192	2.5280	3.0790	4.7224	4.3831	1.7780	1.7584		6.1162	4.9844	5.2855
H14	3.8287	3.4661	4.7365	2.1735	5.9728	1.0915	4.9051	4.9051	2.5271	2.5271	6.8708	6.1162	6.1162		1.7780	1.7780
H15	2.6835	2.7510	4.1854	2.1610	5.1192	1.0914	4.3831	4.7224	3.0790	2.5280	6.1162	5.2855	4.9844	1.7780		1.7584
H16	2.6835	2.7510	4.1854	2.1610	5.1192	1.0914	4.7224	4.3831	2.5280	3.0790	6.1162	4.9844	5.2855	1.7780	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.848	O1	C2	C4	121.848
C2	C3	C5	111.191	C2	C3	H7	108.294
C2	C3	H8	108.294	C2	C4	C6	111.191
C2	C4	H9	108.294	C2	C4	H10	108.294
C3	C2	C4	116.304	C3	C5	H11	111.080
C3	C5	H12	110.094	C3	C5	H13	110.094
C4	C6	H14	111.080	C4	C6	H15	110.094
C4	C6	H16	110.094	C5	C3	H7	111.223
C5	C3	H8	111.223	C6	C4	H9	111.223
C6	C4	H10	111.223	H7	C3	H8	106.431
H9	C4	H10	106.431	H11	C5	H12	109.079
H11	C5	H13	109.079	H12	C5	H13	107.328
H14	C6	H15	109.079	H14	C6	H16	109.079
H15	C6	H16	107.328

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

using model chemistry: B1B95/3-21G

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	-0.448
2	C	0.454
3	C	-0.531
4	C	-0.531
5	C	-0.594
6	C	-0.594
7	H	0.235
8	H	0.235
9	H	0.235
10	H	0.235
11	H	0.202
12	H	0.225
13	H	0.225
14	H	0.202
15	H	0.225
16	H	0.225

<r²>	211.605
(<r²>)^1/2	14.547

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

using model chemistry: B1B95/3-21G

States and conformations

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