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	hartrees
Energy at 0K	-270.300916
Energy at 298.15K
HF Energy	-270.300916
Nuclear repulsion energy	237.999515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3025	25.86
2	A₁	3070	2962	2.77
3	A₁	3043	2936	17.79
4	A₁	1740	1679	55.24
5	A₁	1564	1509	7.19
6	A₁	1514	1461	26.69
7	A₁	1470	1418	9.31
8	A₁	1374	1325	11.50
9	A₁	1130	1090	4.49
10	A₁	1019	983	1.56
11	A₁	776	749	1.72
12	A₁	420	405	0.36
13	A₁	200	193	0.36
14	A₂	3138	3028	0.00
15	A₂	3059	2952	0.00
16	A₂	1563	1508	0.00
17	A₂	1303	1257	0.00
18	A₂	1051	1014	0.00
19	A₂	737	711	0.00
20	A₂	195	188	0.00
21	A₂	26	25	0.00
22	B₁	3139	3028	40.88
23	B₁	3071	2963	12.64
24	B₁	1563	1509	15.98
25	B₁	1346	1299	0.72
26	B₁	1171	1130	0.55
27	B₁	848	819	15.23
28	B₁	485	468	0.90
29	B₁	162	156	0.17
30	B₁	60	58	0.13
31	B₂	3134	3024	13.97
32	B₂	3069	2962	33.54
33	B₂	3034	2927	10.97
34	B₂	1563	1508	10.92
35	B₂	1505	1452	2.71
36	B₂	1470	1419	14.43
37	B₂	1378	1330	23.59
38	B₂	1143	1103	78.68
39	B₂	1043	1006	5.46
40	B₂	953	920	20.18
41	B₂	630	608	1.41
42	B₂	324	313	17.41

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.290
C2	0.000	0.000	0.055
C3	0.000	1.296	-0.755
C4	0.000	-1.296	-0.755
C5	0.000	2.538	0.149
C6	0.000	-2.538	0.149
H7	0.880	1.288	-1.414
H8	-0.880	1.288	-1.414
H9	-0.880	-1.288	-1.414
H10	0.880	-1.288	-1.414
H11	0.000	3.455	-0.450
H12	-0.882	2.536	0.795
H13	0.882	2.536	0.795
H14	0.000	-3.455	-0.450
H15	0.882	-2.536	0.795
H16	-0.882	-2.536	0.795

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2347	2.4212	2.4212	2.7833	2.7833	3.1222	3.1222	3.1222	3.1222	3.8679	2.7306	2.7306	3.8679	2.7306	2.7306
C2	1.2347		1.5283	1.5283	2.5401	2.5401	2.1433	2.1433	2.1433	2.1433	3.4913	2.7855	2.7855	3.4913	2.7855	2.7855
C3	2.4212	1.5283		2.5910	1.5368	3.9390	1.0993	1.0993	2.8078	2.8078	2.1805	2.1732	2.1732	4.7599	4.2269	4.2269
C4	2.4212	1.5283	2.5910		3.9390	1.5368	2.8078	2.8078	1.0993	1.0993	4.7599	4.2269	4.2269	2.1805	2.1732	2.1732
C5	2.7833	2.5401	1.5368	3.9390		5.0768	2.1864	2.1864	4.2261	4.2261	1.0942	1.0937	1.0937	6.0227	5.1914	5.1914
C6	2.7833	2.5401	3.9390	1.5368	5.0768		4.2261	4.2261	2.1864	2.1864	6.0227	5.1914	5.1914	1.0942	1.0937	1.0937
H7	3.1222	2.1433	1.0993	2.8078	2.1864	4.2261		1.7596	3.1198	2.5763	2.5295	3.0896	2.5381	4.9191	4.4172	4.7555
H8	3.1222	2.1433	1.0993	2.8078	2.1864	4.2261	1.7596		2.5763	3.1198	2.5295	2.5381	3.0896	4.9191	4.7555	4.4172
H9	3.1222	2.1433	2.8078	1.0993	4.2261	2.1864	3.1198	2.5763		1.7596	4.9191	4.4172	4.7555	2.5295	3.0896	2.5381
H10	3.1222	2.1433	2.8078	1.0993	4.2261	2.1864	2.5763	3.1198	1.7596		4.9191	4.7555	4.4172	2.5295	2.5381	3.0896
H11	3.8679	3.4913	2.1805	4.7599	1.0942	6.0227	2.5295	2.5295	4.9191	4.9191		1.7807	1.7807	6.9091	6.1823	6.1823
H12	2.7306	2.7855	2.1732	4.2269	1.0937	5.1914	3.0896	2.5381	4.4172	4.7555	1.7807		1.7639	6.1823	5.3709	5.0730
H13	2.7306	2.7855	2.1732	4.2269	1.0937	5.1914	2.5381	3.0896	4.7555	4.4172	1.7807	1.7639		6.1823	5.0730	5.3709
H14	3.8679	3.4913	4.7599	2.1805	6.0227	1.0942	4.9191	4.9191	2.5295	2.5295	6.9091	6.1823	6.1823		1.7807	1.7807
H15	2.7306	2.7855	4.2269	2.1732	5.1914	1.0937	4.4172	4.7555	3.0896	2.5381	6.1823	5.3709	5.0730	1.7807		1.7639
H16	2.7306	2.7855	4.2269	2.1732	5.1914	1.0937	4.7555	4.4172	2.5381	3.0896	6.1823	5.0730	5.3709	1.7807	1.7639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.039	O1	C2	C4	122.039
C2	C3	C5	111.934	C2	C3	H7	108.202
C2	C3	H8	108.202	C2	C4	C6	111.934
C2	C4	H9	108.202	C2	C4	H10	108.202
C3	C2	C4	115.923	C3	C5	H11	110.827
C3	C5	H12	110.269	C3	C5	H13	110.269
C4	C6	H14	110.827	C4	C6	H15	110.269
C4	C6	H16	110.269	C5	C3	H7	110.982
C5	C3	H8	110.982	C6	C4	H9	110.982
C6	C4	H10	110.982	H7	C3	H8	106.316
H9	C4	H10	106.316	H11	C5	H12	108.956
H11	C5	H13	108.956	H12	C5	H13	107.485
H14	C6	H15	108.956	H14	C6	H16	108.956
H15	C6	H16	107.485

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

using model chemistry: B3LYPultrafine/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	-0.444
2	C	0.454
3	C	-0.480
4	C	-0.480
5	C	-0.540
6	C	-0.540
7	H	0.212
8	H	0.212
9	H	0.212
10	H	0.212
11	H	0.182
12	H	0.204
13	H	0.204
14	H	0.182
15	H	0.204
16	H	0.204

<r²>	215.181
(<r²>)^1/2	14.669

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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