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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	3010	23.62
2	A₁	3102	2940	2.16
3	A₁	3082	2922	16.17
4	A₁	1656	1570	11.97
5	A₁	1598	1515	5.87
6	A₁	1557	1476	21.40
7	A₁	1500	1422	8.24
8	A₁	1395	1322	8.53
9	A₁	1141	1081	3.37
10	A₁	1020	967	1.28
11	A₁	775	735	2.00
12	A₁	423	401	0.27
13	A₁	202	191	0.26
14	A₂	3183	3017	0.00
15	A₂	3111	2949	0.00
16	A₂	1601	1518	0.00
17	A₂	1333	1263	0.00
18	A₂	1076	1020	0.00
19	A₂	765	725	0.00
20	A₂	207	196	0.00
21	A₂	60	57	0.00
22	B₁	3183	3017	38.39
23	B₁	3120	2958	12.52
24	B₁	1601	1518	12.41
25	B₁	1367	1296	1.25
26	B₁	1200	1137	0.51
27	B₁	862	818	11.52
28	B₁	492	466	0.46
29	B₁	178	169	0.13
30	B₁	68	64	0.10
31	B₂	3175	3009	12.90
32	B₂	3102	2940	29.98
33	B₂	3075	2915	6.24
34	B₂	1598	1515	7.73
35	B₂	1554	1473	1.65
36	B₂	1500	1422	8.78
37	B₂	1402	1329	21.47
38	B₂	1156	1096	77.43
39	B₂	1062	1007	4.81
40	B₂	953	903	15.98
41	B₂	639	605	1.58
42	B₂	328	311	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)