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	hartrees
Energy at 0K	-270.944947
Energy at 298.15K
HF Energy	-270.030204
Nuclear repulsion energy	238.193202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3141	3013
2	A₁	3065	2940
3	A₁	3035	2912
4	A₁	1787	1714
5	A₁	1541	1478
6	A₁	1516	1455
7	A₁	1459	1399
8	A₁	1388	1331
9	A₁	1139	1093
10	A₁	1041	998
11	A₁	797	764
12	A₁	414	398
13	A₁	198	190
14	A₂	3151	3023
15	A₂	3061	2936
16	A₂	1537	1475
17	A₂	1289	1236
18	A₂	1025	984
19	A₂	736	706
20	A₂	224	215
21	A₂	46	44
22	B₁	3152	3023
23	B₁	3071	2946
24	B₁	1537	1475
25	B₁	1325	1271
26	B₁	1167	1119
27	B₁	835	801
28	B₁	464	445
29	B₁	205	196
30	B₁	67	64
31	B₂	3141	3013
32	B₂	3065	2940
33	B₂	3027	2904
34	B₂	1541	1479
35	B₂	1506	1445
36	B₂	1459	1399
37	B₂	1428	1370
38	B₂	1168	1120
39	B₂	1041	999
40	B₂	991	950
41	B₂	630	605
42	B₂	318	305

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.286
C2	0.000	0.000	0.058
C3	0.000	1.298	-0.741
C4	0.000	-1.298	-0.741
C5	0.000	2.545	0.141
C6	0.000	-2.545	0.141
H7	0.877	1.285	-1.410
H8	-0.877	1.285	-1.410
H9	-0.877	-1.285	-1.410
H10	0.877	-1.285	-1.410
H11	0.000	3.453	-0.475
H12	-0.884	2.561	0.789
H13	0.884	2.561	0.789
H14	0.000	-3.453	-0.475
H15	0.884	-2.561	0.789
H16	-0.884	-2.561	0.789

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2277	2.4071	2.4071	2.7903	2.7903	3.1121	3.1121	3.1121	3.1121	3.8762	2.7542	2.7542	3.8762	2.7542	2.7542
C2	1.2277		1.5245	1.5245	2.5461	2.5461	2.1387	2.1387	2.1387	2.1387	3.4941	2.8060	2.8060	3.4941	2.8060	2.8060
C3	2.4071	1.5245		2.5963	1.5273	3.9429	1.1027	1.1027	2.8084	2.8084	2.1715	2.1723	2.1723	4.7589	4.2445	4.2445
C4	2.4071	1.5245	2.5963		3.9429	1.5273	2.8084	2.8084	1.1027	1.1027	4.7589	4.2445	4.2445	2.1715	2.1723	2.1723
C5	2.7903	2.5461	1.5273	3.9429		5.0894	2.1821	2.1821	4.2236	4.2236	1.0978	1.0963	1.0963	6.0295	5.2218	5.2218
C6	2.7903	2.5461	3.9429	1.5273	5.0894		4.2236	4.2236	2.1821	2.1821	6.0295	5.2218	5.2218	1.0978	1.0963	1.0963
H7	3.1121	2.1387	1.1027	2.8084	2.1821	4.2236		1.7540	3.1111	2.5695	2.5190	3.0928	2.5425	4.9083	4.4299	4.7671
H8	3.1121	2.1387	1.1027	2.8084	2.1821	4.2236	1.7540		2.5695	3.1111	2.5190	2.5425	3.0928	4.9083	4.7671	4.4299
H9	3.1121	2.1387	2.8084	1.1027	4.2236	2.1821	3.1111	2.5695		1.7540	4.9083	4.4299	4.7671	2.5190	3.0928	2.5425
H10	3.1121	2.1387	2.8084	1.1027	4.2236	2.1821	2.5695	3.1111	1.7540		4.9083	4.7671	4.4299	2.5190	2.5425	3.0928
H11	3.8762	3.4941	2.1715	4.7589	1.0978	6.0295	2.5190	2.5190	4.9083	4.9083		1.7823	1.7823	6.9065	6.2088	6.2088
H12	2.7542	2.8060	2.1723	4.2445	1.0963	5.2218	3.0928	2.5425	4.4299	4.7671	1.7823		1.7680	6.2088	5.4181	5.1216
H13	2.7542	2.8060	2.1723	4.2445	1.0963	5.2218	2.5425	3.0928	4.7671	4.4299	1.7823	1.7680		6.2088	5.1216	5.4181
H14	3.8762	3.4941	4.7589	2.1715	6.0295	1.0978	4.9083	4.9083	2.5190	2.5190	6.9065	6.2088	6.2088		1.7823	1.7823
H15	2.7542	2.8060	4.2445	2.1723	5.2218	1.0963	4.4299	4.7671	3.0928	2.5425	6.2088	5.4181	5.1216	1.7823		1.7680
H16	2.7542	2.8060	4.2445	2.1723	5.2218	1.0963	4.7671	4.4299	2.5425	3.0928	6.2088	5.1216	5.4181	1.7823	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.625	O1	C2	C4	121.625
C2	C3	C5	113.079	C2	C3	H7	107.908
C2	C3	H8	107.908	C2	C4	C6	113.079
C2	C4	H9	107.908	C2	C4	H10	107.908
C3	C2	C4	116.750	C3	C5	H11	110.561
C3	C5	H12	110.708	C3	C5	H13	110.708
C4	C6	H14	110.561	C4	C6	H15	110.708
C4	C6	H16	110.708	C5	C3	H7	111.106
C5	C3	H8	111.106	C6	C4	H9	111.106
C6	C4	H10	111.106	H7	C3	H8	105.368
H9	C4	H10	105.368	H11	C5	H12	108.645
H11	C5	H13	108.645	H12	C5	H13	107.480
H14	C6	H15	108.645	H14	C6	H16	108.645
H15	C6	H16	107.480

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

using model chemistry: QCISD(T)/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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All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: QCISD(T)/6-31G*

States and conformations

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