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	hartrees
Energy at 0K	-271.027577
Energy at 298.15K
HF Energy	-270.086360
Nuclear repulsion energy	238.486405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3127	2993	35.96
2	A₁	3053	2923	0.96
3	A₁	3037	2907	31.98
4	A₁	1808	1731	99.34
5	A₁	1529	1464	10.02
6	A₁	1505	1441	14.77
7	A₁	1454	1392	12.31
8	A₁	1386	1327	3.32
9	A₁	1138	1090	1.77
10	A₁	1040	996	2.87
11	A₁	799	765	1.09
12	A₁	413	395	0.49
13	A₁	199	191	0.49
14	A₂	3135	3002	0.00
15	A₂	3060	2930	0.00
16	A₂	1524	1459	0.00
17	A₂	1286	1231	0.00
18	A₂	1023	979	0.00
19	A₂	725	694	0.00
20	A₂	222	213	0.00
21	A₂	32i	30i	0.00
22	B₁	3136	3002	53.73
23	B₁	3071	2940	22.98
24	B₁	1524	1459	16.14
25	B₁	1329	1273	0.99
26	B₁	1164	1115	0.17
27	B₁	831	795	8.24
28	B₁	465	445	0.00
29	B₁	207	198	0.22
30	B₁	65	62	0.22
31	B₂	3126	2993	16.46
32	B₂	3053	2923	44.06
33	B₂	3028	2899	10.22
34	B₂	1530	1465	13.34
35	B₂	1493	1429	1.58
36	B₂	1454	1392	0.15
37	B₂	1426	1365	41.63
38	B₂	1165	1115	53.69
39	B₂	1036	992	7.23
40	B₂	988	946	15.89
41	B₂	634	607	5.50
42	B₂	317	304	12.40

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.282
C2	0.000	0.000	0.068
C3	0.000	1.296	-0.737
C4	0.000	-1.296	-0.737
C5	0.000	2.549	0.136
C6	0.000	-2.549	0.136
H7	0.875	1.280	-1.404
H8	-0.875	1.280	-1.404
H9	-0.875	-1.280	-1.404
H10	0.875	-1.280	-1.404
H11	0.000	3.453	-0.484
H12	-0.882	2.573	0.784
H13	0.882	2.573	0.784
H14	0.000	-3.453	-0.484
H15	0.882	-2.573	0.784
H16	-0.882	-2.573	0.784

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2143	2.3993	2.3993	2.7946	2.7946	3.1015	3.1015	3.1015	3.1015	3.8780	2.7648	2.7648	3.8780	2.7648	2.7648
C2	1.2143		1.5258	1.5258	2.5498	2.5498	2.1378	2.1378	2.1378	2.1378	3.4964	2.8125	2.8125	3.4964	2.8125	2.8125
C3	2.3993	1.5258		2.5928	1.5268	3.9432	1.1005	1.1005	2.8015	2.8015	2.1710	2.1727	2.1727	4.7558	4.2499	4.2499
C4	2.3993	1.5258	2.5928		3.9432	1.5268	2.8015	2.8015	1.1005	1.1005	4.7558	4.2499	4.2499	2.1710	2.1727	2.1727
C5	2.7946	2.5498	1.5268	3.9432		5.0978	2.1791	2.1791	4.2188	4.2188	1.0960	1.0946	1.0946	6.0334	5.2372	5.2372
C6	2.7946	2.5498	3.9432	1.5268	5.0978		4.2188	4.2188	2.1791	2.1791	6.0334	5.2372	5.2372	1.0960	1.0946	1.0946
H7	3.1015	2.1378	1.1005	2.8015	2.1791	4.2188		1.7500	3.1009	2.5599	2.5165	3.0897	2.5417	4.9000	4.4308	4.7664
H8	3.1015	2.1378	1.1005	2.8015	2.1791	4.2188	1.7500		2.5599	3.1009	2.5165	2.5417	3.0897	4.9000	4.7664	4.4308
H9	3.1015	2.1378	2.8015	1.1005	4.2188	2.1791	3.1009	2.5599		1.7500	4.9000	4.4308	4.7664	2.5165	3.0897	2.5417
H10	3.1015	2.1378	2.8015	1.1005	4.2188	2.1791	2.5599	3.1009	1.7500		4.9000	4.7664	4.4308	2.5165	2.5417	3.0897
H11	3.8780	3.4964	2.1710	4.7558	1.0960	6.0334	2.5165	2.5165	4.9000	4.9000		1.7776	1.7776	6.9052	6.2201	6.2201
H12	2.7648	2.8125	2.1727	4.2499	1.0946	5.2372	3.0897	2.5417	4.4308	4.7664	1.7776		1.7636	6.2201	5.4393	5.1454
H13	2.7648	2.8125	2.1727	4.2499	1.0946	5.2372	2.5417	3.0897	4.7664	4.4308	1.7776	1.7636		6.2201	5.1454	5.4393
H14	3.8780	3.4964	4.7558	2.1710	6.0334	1.0960	4.9000	4.9000	2.5165	2.5165	6.9052	6.2201	6.2201		1.7776	1.7776
H15	2.7648	2.8125	4.2499	2.1727	5.2372	1.0946	4.4308	4.7664	3.0897	2.5417	6.2201	5.4393	5.1454	1.7776		1.7636
H16	2.7648	2.8125	4.2499	2.1727	5.2372	1.0946	4.7664	4.4308	2.5417	3.0897	6.2201	5.1454	5.4393	1.7776	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.826	O1	C2	C4	121.826
C2	C3	C5	113.291	C2	C3	H7	107.879
C2	C3	H8	107.879	C2	C4	C6	113.291
C2	C4	H9	107.879	C2	C4	H10	107.879
C3	C2	C4	116.348	C3	C5	H11	110.662
C3	C5	H12	110.883	C3	C5	H13	110.883
C4	C6	H14	110.662	C4	C6	H15	110.883
C4	C6	H16	110.883	C5	C3	H7	111.039
C5	C3	H8	111.039	C6	C4	H9	111.039
C6	C4	H10	111.039	H7	C3	H8	105.332
H9	C4	H10	105.332	H11	C5	H12	108.482
H11	C5	H13	108.482	H12	C5	H13	107.337
H14	C6	H15	108.482	H14	C6	H16	108.482
H15	C6	H16	107.337

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

using model chemistry: QCISD/6-311G*

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: QCISD/6-311G*

States and conformations

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