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	hartrees
Energy at 0K	-269.120932
Energy at 298.15K
HF Energy	-268.527079
Nuclear repulsion energy	237.040482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3031	23.62
2	A₁	3102	2962	2.16
3	A₁	3082	2943	16.17
4	A₁	1656	1581	11.97
5	A₁	1598	1526	5.87
6	A₁	1557	1486	21.40
7	A₁	1500	1432	8.24
8	A₁	1395	1332	8.53
9	A₁	1141	1089	3.37
10	A₁	1020	974	1.28
11	A₁	775	740	2.00
12	A₁	423	404	0.27
13	A₁	202	193	0.26
14	A₂	3183	3039	0.00
15	A₂	3111	2971	0.00
16	A₂	1601	1529	0.00
17	A₂	1333	1272	0.00
18	A₂	1076	1027	0.00
19	A₂	765	731	0.00
20	A₂	207	197	0.00
21	A₂	60	57	0.00
22	B₁	3183	3039	38.39
23	B₁	3120	2979	12.52
24	B₁	1601	1529	12.41
25	B₁	1367	1305	1.25
26	B₁	1200	1145	0.51
27	B₁	862	824	11.52
28	B₁	492	470	0.46
29	B₁	178	170	0.13
30	B₁	68	65	0.10
31	B₂	3175	3031	12.90
32	B₂	3102	2961	29.98
33	B₂	3075	2936	6.24
34	B₂	1598	1526	7.73
35	B₂	1554	1484	1.65
36	B₂	1500	1432	8.78
37	B₂	1402	1339	21.47
38	B₂	1156	1103	77.43
39	B₂	1062	1014	4.81
40	B₂	953	910	15.98
41	B₂	639	610	1.58
42	B₂	328	313	15.84

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.298
C2	0.000	0.000	0.045
C3	0.000	1.303	-0.764
C4	0.000	-1.303	-0.764
C5	0.000	2.543	0.156
C6	0.000	-2.543	0.156
H7	0.882	1.302	-1.419
H8	-0.882	1.302	-1.419
H9	-0.882	-1.302	-1.419
H10	0.882	-1.302	-1.419
H11	0.000	3.463	-0.438
H12	-0.883	2.534	0.800
H13	0.883	2.534	0.800
H14	0.000	-3.463	-0.438
H15	0.883	-2.534	0.800
H16	-0.883	-2.534	0.800

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2536	2.4395	2.4395	2.7881	2.7881	3.1395	3.1395	3.1395	3.1395	3.8735	2.7299	2.7299	3.8735	2.7299	2.7299
C2	1.2536		1.5334	1.5334	2.5455	2.5455	2.1483	2.1483	2.1483	2.1483	3.4960	2.7880	2.7880	3.4960	2.7880	2.7880
C3	2.4395	1.5334		2.6051	1.5443	3.9541	1.0986	1.0986	2.8264	2.8264	2.1845	2.1778	2.1778	4.7762	4.2365	4.2365
C4	2.4395	1.5334	2.6051		3.9541	1.5443	2.8264	2.8264	1.0986	1.0986	4.7762	4.2365	4.2365	2.1845	2.1778	2.1778
C5	2.7881	2.5455	1.5443	3.9541		5.0862	2.1905	2.1905	4.2472	4.2472	1.0943	1.0932	1.0932	6.0349	5.1939	5.1939
C6	2.7881	2.5455	3.9541	1.5443	5.0862		4.2472	4.2472	2.1905	2.1905	6.0349	5.1939	5.1939	1.0943	1.0932	1.0932
H7	3.1395	2.1483	1.0986	2.8264	2.1905	4.2472		1.7644	3.1449	2.6033	2.5318	3.0916	2.5379	4.9435	4.4314	4.7701
H8	3.1395	2.1483	1.0986	2.8264	2.1905	4.2472	1.7644		2.6033	3.1449	2.5318	2.5379	3.0916	4.9435	4.7701	4.4314
H9	3.1395	2.1483	2.8264	1.0986	4.2472	2.1905	3.1449	2.6033		1.7644	4.9435	4.4314	4.7701	2.5318	3.0916	2.5379
H10	3.1395	2.1483	2.8264	1.0986	4.2472	2.1905	2.6033	3.1449	1.7644		4.9435	4.7701	4.4314	2.5318	2.5379	3.0916
H11	3.8735	3.4960	2.1845	4.7762	1.0943	6.0349	2.5318	2.5318	4.9435	4.9435		1.7812	1.7812	6.9250	6.1867	6.1867
H12	2.7299	2.7880	2.1778	4.2365	1.0932	5.1939	3.0916	2.5379	4.4314	4.7701	1.7812		1.7665	6.1867	5.3679	5.0689
H13	2.7299	2.7880	2.1778	4.2365	1.0932	5.1939	2.5379	3.0916	4.7701	4.4314	1.7812	1.7665		6.1867	5.0689	5.3679
H14	3.8735	3.4960	4.7762	2.1845	6.0349	1.0943	4.9435	4.9435	2.5318	2.5318	6.9250	6.1867	6.1867		1.7812	1.7812
H15	2.7299	2.7880	4.2365	2.1778	5.1939	1.0932	4.4314	4.7701	3.0916	2.5379	6.1867	5.3679	5.0689	1.7812		1.7665
H16	2.7299	2.7880	4.2365	2.1778	5.1939	1.0932	4.7701	4.4314	2.5379	3.0916	6.1867	5.0689	5.3679	1.7812	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.847	O1	C2	C4	121.847
C2	C3	C5	111.601	C2	C3	H7	108.285
C2	C3	H8	108.285	C2	C4	C6	111.601
C2	C4	H9	108.285	C2	C4	H10	108.285
C3	C2	C4	116.306	C3	C5	H11	110.608
C3	C5	H12	110.151	C3	C5	H13	110.151
C4	C6	H14	110.608	C4	C6	H15	110.151
C4	C6	H16	110.151	C5	C3	H7	110.829
C5	C3	H8	110.829	C6	C4	H9	110.829
C6	C4	H10	110.829	H7	C3	H8	106.840
H9	C4	H10	106.840	H11	C5	H12	109.034
H11	C5	H13	109.034	H12	C5	H13	107.802
H14	C6	H15	109.034	H14	C6	H16	109.034
H15	C6	H16	107.802

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: MP2=FULL/3-21G

States and conformations

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