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	hartrees
Energy at 0K	-270.495794
Energy at 298.15K
HF Energy	-269.908523
Nuclear repulsion energy	236.079008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3021	33.58
2	A₁	3074	2942	1.73
3	A₁	3045	2913	27.70
4	A₁	1646	1575	21.30
5	A₁	1572	1504	9.22
6	A₁	1545	1478	18.96
7	A₁	1489	1425	6.76
8	A₁	1403	1342	7.73
9	A₁	1144	1095	2.40
10	A₁	1050	1005	2.55
11	A₁	793	759	1.40
12	A₁	420	402	0.28
13	A₁	203	194	0.53
14	A₂	3168	3032	0.00
15	A₂	3075	2942	0.00
16	A₂	1569	1501	0.00
17	A₂	1315	1258	0.00
18	A₂	1059	1013	0.00
19	A₂	771	738	0.00
20	A₂	213	204	0.00
21	A₂	44	42	0.00
22	B₁	3169	3032	49.61
23	B₁	3085	2951	24.35
24	B₁	1569	1501	11.64
25	B₁	1343	1285	1.76
26	B₁	1198	1146	0.42
27	B₁	857	820	9.83
28	B₁	476	456	0.03
29	B₁	198	189	0.22
30	B₁	63	60	0.16
31	B₂	3157	3021	15.70
32	B₂	3074	2941	43.90
33	B₂	3037	2906	7.91
34	B₂	1571	1503	7.95
35	B₂	1541	1474	0.60
36	B₂	1490	1425	6.43
37	B₂	1420	1359	23.54
38	B₂	1184	1132	66.08
39	B₂	1074	1028	0.66
40	B₂	982	939	16.51
41	B₂	638	611	4.04
42	B₂	322	308	12.85

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.313
C2	0.000	0.000	0.048
C3	0.000	1.306	-0.749
C4	0.000	-1.306	-0.749
C5	0.000	2.566	0.139
C6	0.000	-2.566	0.139
H7	0.880	1.299	-1.415
H8	-0.880	1.299	-1.415
H9	-0.880	-1.299	-1.415
H10	0.880	-1.299	-1.415
H11	0.000	3.471	-0.483
H12	-0.885	2.584	0.786
H13	0.885	2.584	0.786
H14	0.000	-3.471	-0.483
H15	0.885	-2.584	0.786
H16	-0.885	-2.584	0.786

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2648	2.4405	2.4405	2.8217	2.8217	3.1469	3.1469	3.1469	3.1469	3.9083	2.7822	2.7822	3.9083	2.7822	2.7822
C2	1.2648		1.5297	1.5297	2.5673	2.5673	2.1452	2.1452	2.1452	2.1452	3.5113	2.8298	2.8298	3.5113	2.8298	2.8298
C3	2.4405	1.5297		2.6111	1.5414	3.9717	1.1038	1.1038	2.8284	2.8284	2.1814	2.1854	2.1854	4.7837	4.2746	4.2746
C4	2.4405	1.5297	2.6111		3.9717	1.5414	2.8284	2.8284	1.1038	1.1038	4.7837	4.2746	4.2746	2.1814	2.1854	2.1854
C5	2.8217	2.5673	1.5414	3.9717		5.1315	2.1895	2.1895	4.2569	4.2569	1.0984	1.0970	1.0970	6.0685	5.2657	5.2657
C6	2.8217	2.5673	3.9717	1.5414	5.1315		4.2569	4.2569	2.1895	2.1895	6.0685	5.2657	5.2657	1.0984	1.0970	1.0970
H7	3.1469	2.1452	1.1038	2.8284	2.1895	4.2569		1.7603	3.1375	2.5972	2.5220	3.1008	2.5492	4.9385	4.4635	4.8000
H8	3.1469	2.1452	1.1038	2.8284	2.1895	4.2569	1.7603		2.5972	3.1375	2.5220	2.5492	3.1008	4.9385	4.8000	4.4635
H9	3.1469	2.1452	2.8284	1.1038	4.2569	2.1895	3.1375	2.5972		1.7603	4.9385	4.4635	4.8000	2.5220	3.1008	2.5492
H10	3.1469	2.1452	2.8284	1.1038	4.2569	2.1895	2.5972	3.1375	1.7603		4.9385	4.8000	4.4635	2.5220	2.5492	3.1008
H11	3.9083	3.5113	2.1814	4.7837	1.0984	6.0685	2.5220	2.5220	4.9385	4.9385		1.7839	1.7839	6.9416	6.2500	6.2500
H12	2.7822	2.8298	2.1854	4.2746	1.0970	5.2657	3.1008	2.5492	4.4635	4.8000	1.7839		1.7705	6.2500	5.4637	5.1688
H13	2.7822	2.8298	2.1854	4.2746	1.0970	5.2657	2.5492	3.1008	4.8000	4.4635	1.7839	1.7705		6.2500	5.1688	5.4637
H14	3.9083	3.5113	4.7837	2.1814	6.0685	1.0984	4.9385	4.9385	2.5220	2.5220	6.9416	6.2500	6.2500		1.7839	1.7839
H15	2.7822	2.8298	4.2746	2.1854	5.2657	1.0970	4.4635	4.8000	3.1008	2.5492	6.2500	5.4637	5.1688	1.7839		1.7705
H16	2.7822	2.8298	4.2746	2.1854	5.2657	1.0970	4.8000	4.4635	2.5492	3.1008	6.2500	5.1688	5.4637	1.7839	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.407	O1	C2	C4	121.407
C2	C3	C5	113.436	C2	C3	H7	108.002
C2	C3	H8	108.002	C2	C4	C6	113.436
C2	C4	H9	108.002	C2	C4	H10	108.002
C3	C2	C4	117.186	C3	C5	H11	110.328
C3	C5	H12	110.723	C3	C5	H13	110.723
C4	C6	H14	110.328	C4	C6	H15	110.723
C4	C6	H16	110.723	C5	C3	H7	110.647
C5	C3	H8	110.647	C6	C4	H9	110.647
C6	C4	H10	110.647	H7	C3	H8	105.768
H9	C4	H10	105.768	H11	C5	H12	108.691
H11	C5	H13	108.691	H12	C5	H13	107.604
H14	C6	H15	108.691	H14	C6	H16	108.691
H15	C6	H16	107.604

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

using model chemistry: MP2/6-31G

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

using model chemistry: MP2/6-31G

States and conformations

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