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	hartrees
Energy at 0K	-270.945230
Energy at 298.15K
HF Energy	-270.029633
Nuclear repulsion energy	238.092262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3153	3010
2	A₁	3073	2934
3	A₁	3041	2904
4	A₁	1742	1664
5	A₁	1544	1474
6	A₁	1516	1448
7	A₁	1459	1393
8	A₁	1385	1322
9	A₁	1139	1088
10	A₁	1040	993
11	A₁	792	757
12	A₁	415	396
13	A₁	198	189
14	A₂	3162	3019
15	A₂	3069	2931
16	A₂	1540	1470
17	A₂	1290	1232
18	A₂	1024	978
19	A₂	735	702
20	A₂	222	212
21	A₂	44	42
22	B₁	3162	3019
23	B₁	3079	2940
24	B₁	1540	1470
25	B₁	1325	1265
26	B₁	1166	1113
27	B₁	835	797
28	B₁	462	441
29	B₁	205	195
30	B₁	67	64
31	B₂	3152	3010
32	B₂	3072	2933
33	B₂	3033	2896
34	B₂	1544	1474
35	B₂	1507	1438
36	B₂	1459	1393
37	B₂	1424	1360
38	B₂	1166	1114
39	B₂	1039	992
40	B₂	992	947
41	B₂	627	598
42	B₂	317	303

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.290
C2	0.000	0.000	0.058
C3	0.000	1.298	-0.743
C4	0.000	-1.298	-0.743
C5	0.000	2.544	0.140
C6	0.000	-2.544	0.140
H7	0.877	1.284	-1.411
H8	-0.877	1.284	-1.411
H9	-0.877	-1.284	-1.411
H10	0.877	-1.284	-1.411
H11	0.000	3.453	-0.475
H12	-0.883	2.559	0.788
H13	0.883	2.559	0.788
H14	0.000	-3.453	-0.475
H15	0.883	-2.559	0.788
H16	-0.883	-2.559	0.788

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2327	2.4120	2.4120	2.7917	2.7917	3.1170	3.1170	3.1170	3.1170	3.8776	2.7535	2.7535	3.8776	2.7535	2.7535
C2	1.2327		1.5248	1.5248	2.5449	2.5449	2.1390	2.1390	2.1390	2.1390	3.4934	2.8041	2.8041	3.4934	2.8041	2.8041
C3	2.4120	1.5248		2.5958	1.5267	3.9416	1.1025	1.1025	2.8078	2.8078	2.1713	2.1713	2.1713	4.7580	4.2427	4.2427
C4	2.4120	1.5248	2.5958		3.9416	1.5267	2.8078	2.8078	1.1025	1.1025	4.7580	4.2427	4.2427	2.1713	2.1713	2.1713
C5	2.7917	2.5449	1.5267	3.9416		5.0872	2.1816	2.1816	4.2223	4.2223	1.0973	1.0959	1.0959	6.0276	5.2190	5.2190
C6	2.7917	2.5449	3.9416	1.5267	5.0872		4.2223	4.2223	2.1816	2.1816	6.0276	5.2190	5.2190	1.0973	1.0959	1.0959
H7	3.1170	2.1390	1.1025	2.8078	2.1816	4.2223		1.7536	3.1103	2.5688	2.5192	3.0918	2.5418	4.9076	4.4282	4.7652
H8	3.1170	2.1390	1.1025	2.8078	2.1816	4.2223	1.7536		2.5688	3.1103	2.5192	2.5418	3.0918	4.9076	4.7652	4.4282
H9	3.1170	2.1390	2.8078	1.1025	4.2223	2.1816	3.1103	2.5688		1.7536	4.9076	4.4282	4.7652	2.5192	3.0918	2.5418
H10	3.1170	2.1390	2.8078	1.1025	4.2223	2.1816	2.5688	3.1103	1.7536		4.9076	4.7652	4.4282	2.5192	2.5418	3.0918
H11	3.8776	3.4934	2.1713	4.7580	1.0973	6.0276	2.5192	2.5192	4.9076	4.9076		1.7815	1.7815	6.9052	6.2061	6.2061
H12	2.7535	2.8041	2.1713	4.2427	1.0959	5.2190	3.0918	2.5418	4.4282	4.7652	1.7815		1.7670	6.2061	5.4147	5.1182
H13	2.7535	2.8041	2.1713	4.2427	1.0959	5.2190	2.5418	3.0918	4.7652	4.4282	1.7815	1.7670		6.2061	5.1182	5.4147
H14	3.8776	3.4934	4.7580	2.1713	6.0276	1.0973	4.9076	4.9076	2.5192	2.5192	6.9052	6.2061	6.2061		1.7815	1.7815
H15	2.7535	2.8041	4.2427	2.1713	5.2190	1.0959	4.4282	4.7652	3.0918	2.5418	6.2061	5.4147	5.1182	1.7815		1.7670
H16	2.7535	2.8041	4.2427	2.1713	5.2190	1.0959	4.7652	4.4282	2.5418	3.0918	6.2061	5.1182	5.4147	1.7815	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.660	O1	C2	C4	121.660
C2	C3	C5	113.025	C2	C3	H7	107.925
C2	C3	H8	107.925	C2	C4	C6	113.025
C2	C4	H9	107.925	C2	C4	H10	107.925
C3	C2	C4	116.681	C3	C5	H11	110.620
C3	C5	H12	110.701	C3	C5	H13	110.701
C4	C6	H14	110.620	C4	C6	H15	110.701
C4	C6	H16	110.701	C5	C3	H7	111.123
C5	C3	H8	111.123	C6	C4	H9	111.123
C6	C4	H10	111.123	H7	C3	H8	105.356
H9	C4	H10	105.356	H11	C5	H12	108.638
H11	C5	H13	108.638	H12	C5	H13	107.449
H14	C6	H15	108.638	H14	C6	H16	108.638
H15	C6	H16	107.449

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

using model chemistry: MP4/6-31G*

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: MP4/6-31G*

States and conformations

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