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	hartrees
Energy at 0K	-271.530390
Energy at 298.15K
HF Energy	-271.218185
Nuclear repulsion energy	238.244371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3026	29.57
2	A₁	3068	2951	1.21
3	A₁	3048	2931	28.95
4	A₁	1747	1681	114.46
5	A₁	1487	1430	6.39
6	A₁	1453	1398	16.36
7	A₁	1405	1352	10.71
8	A₁	1350	1298	3.91
9	A₁	1119	1076	1.76
10	A₁	1028	989	2.20
11	A₁	786	756	1.97
12	A₁	410	394	0.47
13	A₁	194	187	0.98
14	A₂	3153	3032	0.00
15	A₂	3072	2954	0.00
16	A₂	1480	1423	0.00
17	A₂	1259	1211	0.00
18	A₂	996	958	0.00
19	A₂	706	679	0.00
20	A₂	209	201	0.00
21	A₂	11	11	0.00
22	B₁	3153	3033	45.48
23	B₁	3083	2965	18.01
24	B₁	1480	1424	13.43
25	B₁	1303	1254	0.67
26	B₁	1135	1092	0.10
27	B₁	817	786	7.66
28	B₁	466	448	0.03
29	B₁	190	183	0.31
30	B₁	67	65	0.35
31	B₂	3146	3025	14.33
32	B₂	3068	2950	47.45
33	B₂	3038	2922	14.51
34	B₂	1487	1430	11.82
35	B₂	1441	1386	1.87
36	B₂	1405	1351	0.28
37	B₂	1389	1336	32.58
38	B₂	1145	1101	50.40
39	B₂	1013	974	14.76
40	B₂	976	939	15.59
41	B₂	619	595	4.30
42	B₂	305	294	11.95

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.292
C2	0.000	0.000	0.070
C3	0.000	1.293	-0.732
C4	0.000	-1.293	-0.732
C5	0.000	2.554	0.128
C6	0.000	-2.554	0.128
H7	0.876	1.269	-1.401
H8	-0.876	1.269	-1.401
H9	-0.876	-1.269	-1.401
H10	0.876	-1.269	-1.401
H11	0.000	3.450	-0.505
H12	-0.884	2.584	0.776
H13	0.884	2.584	0.776
H14	0.000	-3.450	-0.505
H15	0.884	-2.584	0.776
H16	-0.884	-2.584	0.776

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2228	2.4024	2.4024	2.8064	2.8064	3.1032	3.1032	3.1032	3.1032	3.8902	2.7790	2.7790	3.8902	2.7790	2.7790
C2	1.2228		1.5218	1.5218	2.5542	2.5542	2.1305	2.1305	2.1305	2.1305	3.4977	2.8207	2.8207	3.4977	2.8207	2.8207
C3	2.4024	1.5218		2.5870	1.5257	3.9420	1.1020	1.1020	2.7893	2.7893	2.1687	2.1730	2.1730	4.7492	4.2532	4.2532
C4	2.4024	1.5218	2.5870		3.9420	1.5257	2.7893	2.7893	1.1020	1.1020	4.7492	4.2532	4.2532	2.1687	2.1730	2.1730
C5	2.8064	2.5542	1.5257	3.9420		5.1070	2.1804	2.1804	4.2090	4.2090	1.0976	1.0966	1.0966	6.0370	5.2529	5.2529
C6	2.8064	2.5542	3.9420	1.5257	5.1070		4.2090	4.2090	2.1804	2.1804	6.0370	5.2529	5.2529	1.0976	1.0966	1.0966
H7	3.1032	2.1305	1.1020	2.7893	2.1804	4.2090		1.7514	3.0836	2.5380	2.5154	3.0928	2.5434	4.8827	4.4254	4.7624
H8	3.1032	2.1305	1.1020	2.7893	2.1804	4.2090	1.7514		2.5380	3.0836	2.5154	2.5434	3.0928	4.8827	4.7624	4.4254
H9	3.1032	2.1305	2.7893	1.1020	4.2090	2.1804	3.0836	2.5380		1.7514	4.8827	4.4254	4.7624	2.5154	3.0928	2.5434
H10	3.1032	2.1305	2.7893	1.1020	4.2090	2.1804	2.5380	3.0836	1.7514		4.8827	4.7624	4.4254	2.5154	2.5434	3.0928
H11	3.8902	3.4977	2.1687	4.7492	1.0976	6.0370	2.5154	2.5154	4.8827	4.8827		1.7816	1.7816	6.9005	6.2315	6.2315
H12	2.7790	2.8207	2.1730	4.2532	1.0966	5.2529	3.0928	2.5434	4.4254	4.7624	1.7816		1.7678	6.2315	5.4615	5.1674
H13	2.7790	2.8207	2.1730	4.2532	1.0966	5.2529	2.5434	3.0928	4.7624	4.4254	1.7816	1.7678		6.2315	5.1674	5.4615
H14	3.8902	3.4977	4.7492	2.1687	6.0370	1.0976	4.8827	4.8827	2.5154	2.5154	6.9005	6.2315	6.2315		1.7816	1.7816
H15	2.7790	2.8207	4.2532	2.1730	5.2529	1.0966	4.4254	4.7624	3.0928	2.5434	6.2315	5.4615	5.1674	1.7816		1.7678
H16	2.7790	2.8207	4.2532	2.1730	5.2529	1.0966	4.7624	4.4254	2.5434	3.0928	6.2315	5.1674	5.4615	1.7816	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.791	O1	C2	C4	121.791
C2	C3	C5	113.885	C2	C3	H7	107.502
C2	C3	H8	107.502	C2	C4	C6	113.885
C2	C4	H9	107.502	C2	C4	H10	107.502
C3	C2	C4	116.417	C3	C5	H11	110.460
C3	C5	H12	110.863	C3	C5	H13	110.863
C4	C6	H14	110.460	C4	C6	H15	110.863
C4	C6	H16	110.863	C5	C3	H7	111.129
C5	C3	H8	111.129	C6	C4	H9	111.129
C6	C4	H10	111.129	H7	C3	H8	105.236
H9	C4	H10	105.236	H11	C5	H12	108.569
H11	C5	H13	108.569	H12	C5	H13	107.419
H14	C6	H15	108.569	H14	C6	H16	108.569
H15	C6	H16	107.419

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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