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	hartrees
Energy at 0K	-270.942261
Energy at 298.15K
HF Energy	-270.031392
Nuclear repulsion energy	238.843423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3002	30.91
2	A₁	3086	2931	1.28
3	A₁	3060	2907	25.93
4	A₁	1840	1747	85.98
5	A₁	1550	1472	8.74
6	A₁	1527	1451	11.21
7	A₁	1473	1399	9.84
8	A₁	1406	1335	3.07
9	A₁	1152	1094	1.62
10	A₁	1053	1000	2.64
11	A₁	810	769	1.01
12	A₁	420	399	0.39
13	A₁	201	191	0.53
14	A₂	3171	3012	0.00
15	A₂	3085	2930	0.00
16	A₂	1546	1468	0.00
17	A₂	1301	1235	0.00
18	A₂	1037	985	0.00
19	A₂	743	705	0.00
20	A₂	226	215	0.00
21	A₂	35	33	0.00
22	B₁	3172	3012	42.76
23	B₁	3095	2940	22.17
24	B₁	1546	1469	11.70
25	B₁	1339	1272	1.19
26	B₁	1180	1121	0.11
27	B₁	844	802	9.26
28	B₁	473	449	0.03
29	B₁	210	199	0.27
30	B₁	66	63	0.20
31	B₂	3160	3002	14.32
32	B₂	3086	2931	39.54
33	B₂	3052	2899	8.26
34	B₂	1550	1472	10.63
35	B₂	1516	1440	1.20
36	B₂	1473	1399	0.29
37	B₂	1448	1375	35.89
38	B₂	1181	1122	57.01
39	B₂	1055	1002	5.83
40	B₂	1001	950	13.61
41	B₂	641	609	6.67
42	B₂	323	306	13.29

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.061
C3	0.000	1.293	-0.737
C4	0.000	-1.293	-0.737
C5	0.000	2.540	0.139
C6	0.000	-2.540	0.139
H7	0.875	1.280	-1.405
H8	-0.875	1.280	-1.405
H9	-0.875	-1.280	-1.405
H10	0.875	-1.280	-1.405
H11	0.000	3.445	-0.479
H12	-0.882	2.560	0.786
H13	0.882	2.560	0.786
H14	0.000	-3.445	-0.479
H15	0.882	-2.560	0.786
H16	-0.882	-2.560	0.786

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2206	2.3976	2.3976	2.7851	2.7851	3.1013	3.1013	3.1013	3.1013	3.8688	2.7528	2.7528	3.8688	2.7528	2.7528
C2	1.2206		1.5199	1.5199	2.5412	2.5412	2.1332	2.1332	2.1332	2.1332	3.4871	2.8034	2.8034	3.4871	2.8034	2.8034
C3	2.3976	1.5199		2.5869	1.5236	3.9323	1.1005	1.1005	2.7986	2.7986	2.1670	2.1689	2.1689	4.7455	4.2367	4.2367
C4	2.3976	1.5199	2.5869		3.9323	1.5236	2.7986	2.7986	1.1005	1.1005	4.7455	4.2367	4.2367	2.1670	2.1689	2.1689
C5	2.7851	2.5412	1.5236	3.9323		5.0799	2.1764	2.1764	4.2116	4.2116	1.0959	1.0944	1.0944	6.0168	5.2162	5.2162
C6	2.7851	2.5412	3.9323	1.5236	5.0799		4.2116	4.2116	2.1764	2.1764	6.0168	5.2162	5.2162	1.0959	1.0944	1.0944
H7	3.1013	2.1332	1.1005	2.7986	2.1764	4.2116		1.7499	3.1004	2.5593	2.5122	3.0867	2.5377	4.8933	4.4209	4.7573
H8	3.1013	2.1332	1.1005	2.7986	2.1764	4.2116	1.7499		2.5593	3.1004	2.5122	2.5377	3.0867	4.8933	4.7573	4.4209
H9	3.1013	2.1332	2.7986	1.1005	4.2116	2.1764	3.1004	2.5593		1.7499	4.8933	4.4209	4.7573	2.5122	3.0867	2.5377
H10	3.1013	2.1332	2.7986	1.1005	4.2116	2.1764	2.5593	3.1004	1.7499		4.8933	4.7573	4.4209	2.5122	2.5377	3.0867
H11	3.8688	3.4871	2.1670	4.7455	1.0959	6.0168	2.5122	2.5122	4.8933	4.8933		1.7783	1.7783	6.8900	6.2001	6.2001
H12	2.7528	2.8034	2.1689	4.2367	1.0944	5.2162	3.0867	2.5377	4.4209	4.7573	1.7783		1.7645	6.2001	5.4159	5.1204
H13	2.7528	2.8034	2.1689	4.2367	1.0944	5.2162	2.5377	3.0867	4.7573	4.4209	1.7783	1.7645		6.2001	5.1204	5.4159
H14	3.8688	3.4871	4.7455	2.1670	6.0168	1.0959	4.8933	4.8933	2.5122	2.5122	6.8900	6.2001	6.2001		1.7783	1.7783
H15	2.7528	2.8034	4.2367	2.1689	5.2162	1.0944	4.4209	4.7573	3.0867	2.5377	6.2001	5.4159	5.1204	1.7783		1.7645
H16	2.7528	2.8034	4.2367	2.1689	5.2162	1.0944	4.7573	4.4209	2.5377	3.0867	6.2001	5.1204	5.4159	1.7783	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.676	O1	C2	C4	121.676
C2	C3	C5	113.220	C2	C3	H7	107.925
C2	C3	H8	107.925	C2	C4	C6	113.220
C2	C4	H9	107.925	C2	C4	H10	107.925
C3	C2	C4	116.648	C3	C5	H11	110.569
C3	C5	H12	110.807	C3	C5	H13	110.807
C4	C6	H14	110.569	C4	C6	H15	110.807
C4	C6	H16	110.807	C5	C3	H7	111.039
C5	C3	H8	111.039	C6	C4	H9	111.039
C6	C4	H10	111.039	H7	C3	H8	105.317
H9	C4	H10	105.317	H11	C5	H12	108.559
H11	C5	H13	108.559	H12	C5	H13	107.440
H14	C6	H15	108.559	H14	C6	H16	108.559
H15	C6	H16	107.440

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/6-31G*

States and conformations

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