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	hartrees
Energy at 0K	-270.231286
Energy at 298.15K
HF Energy	-270.231286
Nuclear repulsion energy	239.021038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3024	19.87
2	A₁	3092	2952	2.56
3	A₁	3070	2931	14.50
4	A₁	1771	1690	58.56
5	A₁	1564	1493	8.87
6	A₁	1512	1444	31.53
7	A₁	1473	1406	14.26
8	A₁	1381	1318	10.47
9	A₁	1140	1088	4.69
10	A₁	1041	993	2.62
11	A₁	792	756	2.07
12	A₁	428	408	0.30
13	A₁	202	193	0.44
14	A₂	3171	3027	0.00
15	A₂	3094	2954	0.00
16	A₂	1564	1493	0.00
17	A₂	1306	1247	0.00
18	A₂	1054	1006	0.00
19	A₂	736	703	0.00
20	A₂	196	187	0.00
21	A₂	38	36	0.00
22	B₁	3171	3027	31.50
23	B₁	3105	2964	8.65
24	B₁	1564	1493	20.24
25	B₁	1355	1294	0.58
26	B₁	1174	1121	0.78
27	B₁	854	816	18.88
28	B₁	489	467	1.38
29	B₁	161	153	0.15
30	B₁	68	65	0.15
31	B₂	3168	3024	12.43
32	B₂	3092	2951	30.20
33	B₂	3061	2922	11.95
34	B₂	1563	1492	13.14
35	B₂	1501	1433	3.70
36	B₂	1474	1407	20.79
37	B₂	1390	1326	36.37
38	B₂	1160	1107	75.62
39	B₂	1054	1006	1.42
40	B₂	978	933	21.29
41	B₂	640	611	1.52
42	B₂	325	311	17.95

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.286
C2	0.000	0.000	0.054
C3	0.000	1.288	-0.753
C4	0.000	-1.288	-0.753
C5	0.000	2.522	0.149
C6	0.000	-2.522	0.149
H7	0.880	1.280	-1.412
H8	-0.880	1.280	-1.412
H9	-0.880	-1.280	-1.412
H10	0.880	-1.280	-1.412
H11	0.000	3.440	-0.446
H12	-0.881	2.518	0.795
H13	0.881	2.518	0.795
H14	0.000	-3.440	-0.446
H15	0.881	-2.518	0.795
H16	-0.881	-2.518	0.795

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2317	2.4118	2.4118	2.7670	2.7670	3.1127	3.1127	3.1127	3.1127	3.8514	2.7124	2.7124	3.8514	2.7124	2.7124
C2	1.2317		1.5199	1.5199	2.5242	2.5242	2.1355	2.1355	2.1355	2.1355	3.4762	2.7687	2.7687	3.4762	2.7687	2.7687
C3	2.4118	1.5199		2.5751	1.5292	3.9153	1.0988	1.0988	2.7924	2.7924	2.1743	2.1654	2.1654	4.7376	4.2021	4.2021
C4	2.4118	1.5199	2.5751		3.9153	1.5292	2.7924	2.7924	1.0988	1.0988	4.7376	4.2021	4.2021	2.1743	2.1654	2.1654
C5	2.7670	2.5242	1.5292	3.9153		5.0449	2.1802	2.1802	4.2029	4.2029	1.0934	1.0930	1.0930	5.9920	5.1576	5.1576
C6	2.7670	2.5242	3.9153	1.5292	5.0449		4.2029	4.2029	2.1802	2.1802	5.9920	5.1576	5.1576	1.0934	1.0930	1.0930
H7	3.1127	2.1355	1.0988	2.7924	2.1802	4.2029		1.7592	3.1055	2.5591	2.5247	3.0832	2.5310	4.8971	4.3924	4.7322
H8	3.1127	2.1355	1.0988	2.7924	2.1802	4.2029	1.7592		2.5591	3.1055	2.5247	2.5310	3.0832	4.8971	4.7322	4.3924
H9	3.1127	2.1355	2.7924	1.0988	4.2029	2.1802	3.1055	2.5591		1.7592	4.8971	4.3924	4.7322	2.5247	3.0832	2.5310
H10	3.1127	2.1355	2.7924	1.0988	4.2029	2.1802	2.5591	3.1055	1.7592		4.8971	4.7322	4.3924	2.5247	2.5310	3.0832
H11	3.8514	3.4762	2.1743	4.7376	1.0934	5.9920	2.5247	2.5247	4.8971	4.8971		1.7797	1.7797	6.8801	6.1494	6.1494
H12	2.7124	2.7687	2.1654	4.2021	1.0930	5.1576	3.0832	2.5310	4.3924	4.7322	1.7797		1.7622	6.1494	5.3354	5.0360
H13	2.7124	2.7687	2.1654	4.2021	1.0930	5.1576	2.5310	3.0832	4.7322	4.3924	1.7797	1.7622		6.1494	5.0360	5.3354
H14	3.8514	3.4762	4.7376	2.1743	5.9920	1.0934	4.8971	4.8971	2.5247	2.5247	6.8801	6.1494	6.1494		1.7797	1.7797
H15	2.7124	2.7687	4.2021	2.1654	5.1576	1.0930	4.3924	4.7322	3.0832	2.5310	6.1494	5.3354	5.0360	1.7797		1.7622
H16	2.7124	2.7687	4.2021	2.1654	5.1576	1.0930	4.7322	4.3924	2.5310	3.0832	6.1494	5.0360	5.3354	1.7797	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.097	O1	C2	C4	122.097
C2	C3	C5	111.759	C2	C3	H7	108.196
C2	C3	H8	108.196	C2	C4	C6	111.759
C2	C4	H9	108.196	C2	C4	H10	108.196
C3	C2	C4	115.807	C3	C5	H11	110.915
C3	C5	H12	110.228	C3	C5	H13	110.228
C4	C6	H14	110.915	C4	C6	H15	110.228
C4	C6	H16	110.228	C5	C3	H7	111.062
C5	C3	H8	111.062	C6	C4	H9	111.062
C6	C4	H10	111.062	H7	C3	H8	106.353
H9	C4	H10	106.353	H11	C5	H12	108.977
H11	C5	H13	108.977	H12	C5	H13	107.435
H14	C6	H15	108.977	H14	C6	H16	108.977
H15	C6	H16	107.435

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

using model chemistry: mPW1PW91/3-21G

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	-0.454
2	C	0.464
3	C	-0.544
4	C	-0.544
5	C	-0.614
6	C	-0.614
7	H	0.241
8	H	0.241
9	H	0.241
10	H	0.241
11	H	0.209
12	H	0.231
13	H	0.231
14	H	0.209
15	H	0.231
16	H	0.231

<r²>	212.991
(<r²>)^1/2	14.594

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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