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	hartrees
Energy at 0K	-271.898569
Energy at 298.15K
HF Energy	-271.898569
Nuclear repulsion energy	238.922633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3106	2998	33.69
2	A₁	3040	2934	1.74
3	A₁	3014	2909	29.13
4	A₁	1759	1698	126.17
5	A₁	1509	1456	5.26
6	A₁	1466	1415	18.75
7	A₁	1419	1370	8.26
8	A₁	1350	1303	7.01
9	A₁	1113	1074	2.47
10	A₁	1013	978	1.47
11	A₁	774	747	2.18
12	A₁	399	385	0.49
13	A₁	184	177	0.90
14	A₂	3112	3003	0.00
15	A₂	3028	2922	0.00
16	A₂	1500	1448	0.00
17	A₂	1265	1221	0.00
18	A₂	996	961	0.00
19	A₂	701	677	0.00
20	A₂	195	188	0.00
21	A₂	40	38	0.00
22	B₁	3112	3004	49.82
23	B₁	3038	2933	18.46
24	B₁	1500	1448	12.84
25	B₁	1305	1260	0.69
26	B₁	1139	1099	0.12
27	B₁	811	783	8.14
28	B₁	457	442	0.00
29	B₁	174	168	0.31
30	B₁	67	64	0.33
31	B₂	3106	2997	14.65
32	B₂	3040	2934	51.43
33	B₂	3004	2900	15.39
34	B₂	1509	1456	9.13
35	B₂	1454	1403	3.24
36	B₂	1419	1369	1.13
37	B₂	1378	1330	25.83
38	B₂	1136	1096	60.37
39	B₂	1003	968	15.33
40	B₂	961	928	21.74
41	B₂	613	592	3.27
42	B₂	293	283	12.04

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.070
C3	0.000	1.292	-0.732
C4	0.000	-1.292	-0.732
C5	0.000	2.548	0.130
C6	0.000	-2.548	0.130
H7	0.870	1.269	-1.398
H8	-0.870	1.269	-1.398
H9	-0.870	-1.269	-1.398
H10	0.870	-1.269	-1.398
H11	0.000	3.443	-0.496
H12	-0.879	2.576	0.776
H13	0.879	2.576	0.776
H14	0.000	-3.443	-0.496
H15	0.879	-2.576	0.776
H16	-0.879	-2.576	0.776

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2150	2.3954	2.3954	2.7980	2.7980	3.0936	3.0936	3.0936	3.0936	3.8762	2.7692	2.7692	3.8762	2.7692	2.7692
C2	1.2150		1.5209	1.5209	2.5492	2.5492	2.1272	2.1272	2.1272	2.1272	3.4891	2.8119	2.8119	3.4891	2.8119	2.8119
C3	2.3954	1.5209		2.5847	1.5233	3.9363	1.0966	1.0966	2.7864	2.7864	2.1634	2.1661	2.1661	4.7411	4.2438	4.2438
C4	2.3954	1.5209	2.5847		3.9363	1.5233	2.7864	2.7864	1.0966	1.0966	4.7411	4.2438	4.2438	2.1634	2.1661	2.1661
C5	2.7980	2.5492	1.5233	3.9363		5.0970	2.1749	2.1749	4.2034	4.2034	1.0916	1.0907	1.0907	6.0239	5.2394	5.2394
C6	2.7980	2.5492	3.9363	1.5233	5.0970		4.2034	4.2034	2.1749	2.1749	6.0239	5.2394	5.2394	1.0916	1.0907	1.0907
H7	3.0936	2.1272	1.0966	2.7864	2.1749	4.2034		1.7407	3.0780	2.5385	2.5093	3.0812	2.5366	4.8761	4.4174	4.7511
H8	3.0936	2.1272	1.0966	2.7864	2.1749	4.2034	1.7407		2.5385	3.0780	2.5093	2.5366	3.0812	4.8761	4.7511	4.4174
H9	3.0936	2.1272	2.7864	1.0966	4.2034	2.1749	3.0780	2.5385		1.7407	4.8761	4.4174	4.7511	2.5093	3.0812	2.5366
H10	3.0936	2.1272	2.7864	1.0966	4.2034	2.1749	2.5385	3.0780	1.7407		4.8761	4.7511	4.4174	2.5093	2.5366	3.0812
H11	3.8762	3.4891	2.1634	4.7411	1.0916	6.0239	2.5093	2.5093	4.8761	4.8761		1.7720	1.7720	6.8857	6.2143	6.2143
H12	2.7692	2.8119	2.1661	4.2438	1.0907	5.2394	3.0812	2.5366	4.4174	4.7511	1.7720		1.7575	6.2143	5.4438	5.1523
H13	2.7692	2.8119	2.1661	4.2438	1.0907	5.2394	2.5366	3.0812	4.7511	4.4174	1.7720	1.7575		6.2143	5.1523	5.4438
H14	3.8762	3.4891	4.7411	2.1634	6.0239	1.0916	4.8761	4.8761	2.5093	2.5093	6.8857	6.2143	6.2143		1.7720	1.7720
H15	2.7692	2.8119	4.2438	2.1661	5.2394	1.0907	4.4174	4.7511	3.0812	2.5366	6.2143	5.4438	5.1523	1.7720		1.7575
H16	2.7692	2.8119	4.2438	2.1661	5.2394	1.0907	4.7511	4.4174	2.5366	3.0812	6.2143	5.1523	5.4438	1.7720	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.815	O1	C2	C4	121.815
C2	C3	C5	113.733	C2	C3	H7	107.615
C2	C3	H8	107.615	C2	C4	C6	113.733
C2	C4	H9	107.615	C2	C4	H10	107.615
C3	C2	C4	116.370	C3	C5	H11	110.562
C3	C5	H12	110.838	C3	C5	H13	110.838
C4	C6	H14	110.562	C4	C6	H15	110.838
C4	C6	H16	110.838	C5	C3	H7	111.183
C5	C3	H8	111.183	C6	C4	H9	111.183
C6	C4	H10	111.183	H7	C3	H8	105.055
H9	C4	H10	105.055	H11	C5	H12	108.575
H11	C5	H13	108.575	H12	C5	H13	107.349
H14	C6	H15	108.575	H14	C6	H16	108.575
H15	C6	H16	107.349

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

using model chemistry: TPSSh/aug-cc-pVTZ

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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Number	Element	Mulliken
1	O	-0.847
2	C	0.839
3	C	-0.093
4	C	-0.093
5	C	-0.321
6	C	-0.321
7	H	0.064
8	H	0.064
9	H	0.064
10	H	0.064
11	H	0.057
12	H	0.116
13	H	0.116
14	H	0.057
15	H	0.116
16	H	0.116

<r²>	215.459
(<r²>)^1/2	14.679

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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