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	hartrees
Energy at 0K	-270.992658
Energy at 298.15K
HF Energy	-270.064610
Nuclear repulsion energy	237.878621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3039	23.14
2	A₁	3077	2951	1.72
3	A₁	3057	2931	25.91
4	A₁	1727	1656	84.90
5	A₁	1488	1427	5.14
6	A₁	1449	1390	16.17
7	A₁	1399	1341	9.78
8	A₁	1342	1287	2.90
9	A₁	1122	1076	0.93
10	A₁	1029	987	2.20
11	A₁	788	756	2.41
12	A₁	411	394	0.37
13	A₁	194	186	0.91
14	A₂	3174	3044	0.00
15	A₂	3094	2967	0.00
16	A₂	1484	1423	0.00
17	A₂	1254	1203	0.00
18	A₂	992	951	0.00
19	A₂	705	676	0.00
20	A₂	223	213	0.00
21	A₂	25i	24i	0.00
22	B₁	3174	3044	38.05
23	B₁	3104	2977	14.98
24	B₁	1484	1423	13.27
25	B₁	1298	1245	0.91
26	B₁	1128	1082	0.20
27	B₁	810	777	6.51
28	B₁	462	443	0.02
29	B₁	205	196	0.30
30	B₁	65	63	0.31
31	B₂	3169	3039	14.58
32	B₂	3076	2950	42.99
33	B₂	3049	2924	11.92
34	B₂	1489	1428	11.45
35	B₂	1437	1378	1.88
36	B₂	1400	1342	5.97
37	B₂	1388	1331	29.63
38	B₂	1146	1099	44.62
39	B₂	1017	975	17.47
40	B₂	981	941	10.41
41	B₂	617	592	4.59
42	B₂	306	293	11.24

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.295
C2	0.000	0.000	0.064
C3	0.000	1.295	-0.739
C4	0.000	-1.295	-0.739
C5	0.000	2.550	0.133
C6	0.000	-2.550	0.133
H7	0.880	1.271	-1.407
H8	-0.880	1.271	-1.407
H9	-0.880	-1.271	-1.407
H10	0.880	-1.271	-1.407
H11	0.000	3.455	-0.493
H12	-0.887	2.572	0.783
H13	0.887	2.572	0.783
H14	0.000	-3.455	-0.493
H15	0.887	-2.572	0.783
H16	-0.887	-2.572	0.783

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2311	2.4110	2.4110	2.8023	2.8023	3.1133	3.1133	3.1133	3.1133	3.8905	2.7686	2.7686	3.8905	2.7686	2.7686
C2	1.2311		1.5234	1.5234	2.5509	2.5509	2.1340	2.1340	2.1340	2.1340	3.4997	2.8141	2.8141	3.4997	2.8141	2.8141
C3	2.4110	1.5234		2.5895	1.5282	3.9423	1.1052	1.1052	2.7936	2.7936	2.1742	2.1756	2.1756	4.7562	4.2490	4.2490
C4	2.4110	1.5234	2.5895		3.9423	1.5282	2.7936	2.7936	1.1052	1.1052	4.7562	4.2490	4.2490	2.1742	2.1756	2.1756
C5	2.8023	2.5509	1.5282	3.9423		5.1000	2.1868	2.1868	4.2127	4.2127	1.1006	1.0997	1.0997	6.0376	5.2388	5.2388
C6	2.8023	2.5509	3.9423	1.5282	5.1000		4.2127	4.2127	2.1868	2.1868	6.0376	5.2388	5.2388	1.1006	1.0997	1.0997
H7	3.1133	2.1340	1.1052	2.7936	2.1868	4.2127		1.7594	3.0916	2.5421	2.5258	3.1001	2.5474	4.8935	4.4234	4.7632
H8	3.1133	2.1340	1.1052	2.7936	2.1868	4.2127	1.7594		2.5421	3.0916	2.5258	2.5474	3.1001	4.8935	4.7632	4.4234
H9	3.1133	2.1340	2.7936	1.1052	4.2127	2.1868	3.0916	2.5421		1.7594	4.8935	4.4234	4.7632	2.5258	3.1001	2.5474
H10	3.1133	2.1340	2.7936	1.1052	4.2127	2.1868	2.5421	3.0916	1.7594		4.8935	4.7632	4.4234	2.5258	2.5474	3.1001
H11	3.8905	3.4997	2.1742	4.7562	1.1006	6.0376	2.5258	2.5258	4.8935	4.8935		1.7873	1.7873	6.9102	6.2243	6.2243
H12	2.7686	2.8141	2.1756	4.2490	1.0997	5.2388	3.1001	2.5474	4.4234	4.7632	1.7873		1.7739	6.2243	5.4415	5.1443
H13	2.7686	2.8141	2.1756	4.2490	1.0997	5.2388	2.5474	3.1001	4.7632	4.4234	1.7873	1.7739		6.2243	5.1443	5.4415
H14	3.8905	3.4997	4.7562	2.1742	6.0376	1.1006	4.8935	4.8935	2.5258	2.5258	6.9102	6.2243	6.2243		1.7873	1.7873
H15	2.7686	2.8141	4.2490	2.1756	5.2388	1.0997	4.4234	4.7632	3.1001	2.5474	6.2243	5.4415	5.1443	1.7873		1.7739
H16	2.7686	2.8141	4.2490	2.1756	5.2388	1.0997	4.7632	4.4234	2.5474	3.1001	6.2243	5.1443	5.4415	1.7873	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.796	O1	C2	C4	121.796
C2	C3	C5	113.427	C2	C3	H7	107.489
C2	C3	H8	107.489	C2	C4	C6	113.427
C2	C4	H9	107.489	C2	C4	H10	107.489
C3	C2	C4	116.408	C3	C5	H11	110.547
C3	C5	H12	110.706	C3	C5	H13	110.706
C4	C6	H14	110.547	C4	C6	H15	110.706
C4	C6	H16	110.706	C5	C3	H7	111.265
C5	C3	H8	111.265	C6	C4	H9	111.265
C6	C4	H10	111.265	H7	C3	H8	105.492
H9	C4	H10	105.492	H11	C5	H12	108.639
H11	C5	H13	108.639	H12	C5	H13	107.512
H14	C6	H15	108.639	H14	C6	H16	108.639
H15	C6	H16	107.512

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

using model chemistry: MP2/aug-cc-pVDZ

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

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

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