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	hartrees
Energy at 0K	-271.422430
Energy at 298.15K
HF Energy	-271.422430
Nuclear repulsion energy	237.435563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	3035	27.74
2	A₁	3003	2960	3.47
3	A₁	2965	2923	26.62
4	A₁	1750	1725	95.33
5	A₁	1481	1459	6.85
6	A₁	1441	1420	14.31
7	A₁	1391	1371	11.09
8	A₁	1317	1298	8.84
9	A₁	1096	1081	1.36
10	A₁	1007	993	2.24
11	A₁	766	755	2.58
12	A₁	400	395	0.37
13	A₁	189	186	0.54
14	A₂	3083	3039	0.00
15	A₂	2986	2943	0.00
16	A₂	1474	1453	0.00
17	A₂	1233	1215	0.00
18	A₂	975	961	0.00
19	A₂	695	685	0.00
20	A₂	193	190	0.00
21	A₂	35	34	0.00
22	B₁	3083	3039	38.83
23	B₁	2997	2954	20.45
24	B₁	1474	1453	13.82
25	B₁	1274	1256	0.68
26	B₁	1109	1093	0.26
27	B₁	803	792	12.77
28	B₁	452	446	0.44
29	B₁	166	164	0.26
30	B₁	68	67	0.13
31	B₂	3079	3035	13.77
32	B₂	3003	2960	41.14
33	B₂	2956	2914	12.47
34	B₂	1480	1459	11.24
35	B₂	1427	1407	3.72
36	B₂	1390	1370	1.91
37	B₂	1351	1332	32.14
38	B₂	1115	1099	64.08
39	B₂	985	971	15.54
40	B₂	960	947	19.33
41	B₂	605	596	1.84
42	B₂	300	295	12.96

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.293
C2	0.000	0.000	0.066
C3	0.000	1.301	-0.738
C4	0.000	-1.301	-0.738
C5	0.000	2.556	0.134
C6	0.000	-2.556	0.134
H7	0.878	1.283	-1.416
H8	-0.878	1.283	-1.416
H9	-0.878	-1.283	-1.416
H10	0.878	-1.283	-1.416
H11	0.000	3.467	-0.487
H12	-0.886	2.578	0.789
H13	0.886	2.578	0.789
H14	0.000	-3.467	-0.487
H15	0.886	-2.578	0.789
H16	-0.886	-2.578	0.789

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2272	2.4123	2.4123	2.8063	2.8063	3.1229	3.1229	3.1229	3.1229	3.8971	2.7726	2.7726	3.8971	2.7726	2.7726
C2	1.2272		1.5297	1.5297	2.5568	2.5568	2.1473	2.1473	2.1473	2.1473	3.5108	2.8206	2.8206	3.5108	2.8206	2.8206
C3	2.4123	1.5297		2.6027	1.5280	3.9547	1.1087	1.1087	2.8124	2.8124	2.1803	2.1789	2.1789	4.7751	4.2625	4.2625
C4	2.4123	1.5297	2.6027		3.9547	1.5280	2.8124	2.8124	1.1087	1.1087	4.7751	4.2625	4.2625	2.1803	2.1789	2.1789
C5	2.8063	2.5568	1.5280	3.9547		5.1118	2.1888	2.1888	4.2322	4.2322	1.1025	1.1019	1.1019	6.0549	5.2511	5.2511
C6	2.8063	2.5568	3.9547	1.5280	5.1118		4.2322	4.2322	2.1888	2.1888	6.0549	5.2511	5.2511	1.1025	1.1019	1.1019
H7	3.1229	2.1473	1.1087	2.8124	2.1888	4.2322		1.7552	3.1095	2.5667	2.5301	3.1058	2.5565	4.9193	4.4465	4.7835
H8	3.1229	2.1473	1.1087	2.8124	2.1888	4.2322	1.7552		2.5667	3.1095	2.5301	2.5565	3.1058	4.9193	4.7835	4.4465
H9	3.1229	2.1473	2.8124	1.1087	4.2322	2.1888	3.1095	2.5667		1.7552	4.9193	4.4465	4.7835	2.5301	3.1058	2.5565
H10	3.1229	2.1473	2.8124	1.1087	4.2322	2.1888	2.5667	3.1095	1.7552		4.9193	4.7835	4.4465	2.5301	2.5565	3.1058
H11	3.8971	3.5108	2.1803	4.7751	1.1025	6.0549	2.5301	2.5301	4.9193	4.9193		1.7893	1.7893	6.9342	6.2417	6.2417
H12	2.7726	2.8206	2.1789	4.2625	1.1019	5.2511	3.1058	2.5565	4.4465	4.7835	1.7893		1.7723	6.2417	5.4528	5.1567
H13	2.7726	2.8206	2.1789	4.2625	1.1019	5.2511	2.5565	3.1058	4.7835	4.4465	1.7893	1.7723		6.2417	5.1567	5.4528
H14	3.8971	3.5108	4.7751	2.1803	6.0549	1.1025	4.9193	4.9193	2.5301	2.5301	6.9342	6.2417	6.2417		1.7893	1.7893
H15	2.7726	2.8206	4.2625	2.1789	5.2511	1.1019	4.4465	4.7835	3.1058	2.5565	6.2417	5.4528	5.1567	1.7893		1.7723
H16	2.7726	2.8206	4.2625	2.1789	5.2511	1.1019	4.7835	4.4465	2.5565	3.1058	6.2417	5.1567	5.4528	1.7893	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.707	O1	C2	C4	121.707
C2	C3	C5	113.481	C2	C3	H7	107.892
C2	C3	H8	107.892	C2	C4	C6	113.481
C2	C4	H9	107.892	C2	C4	H10	107.892
C3	C2	C4	116.586	C3	C5	H11	110.921
C3	C5	H12	110.846	C3	C5	H13	110.846
C4	C6	H14	110.921	C4	C6	H15	110.846
C4	C6	H16	110.846	C5	C3	H7	111.227
C5	C3	H8	111.227	C6	C4	H9	111.227
C6	C4	H10	111.227	H7	C3	H8	104.668
H9	C4	H10	104.668	H11	C5	H12	108.521
H11	C5	H13	108.521	H12	C5	H13	107.059
H14	C6	H15	108.521	H14	C6	H16	108.521
H15	C6	H16	107.059

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

using model chemistry: PBEPBE/6-31G*

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	-0.409
2	C	0.433
3	C	-0.381
4	C	-0.381
5	C	-0.476
6	C	-0.476
7	H	0.172
8	H	0.172
9	H	0.172
10	H	0.172
11	H	0.153
12	H	0.174
13	H	0.174
14	H	0.153
15	H	0.174
16	H	0.174

<r²>	216.943
(<r²>)^1/2	14.729

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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