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	hartrees
Energy at 0K	-271.682607
Energy at 298.15K
HF Energy	-271.289166
Nuclear repulsion energy	239.585006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3007	27.61
2	A₁	3068	2943	1.45
3	A₁	3044	2921	24.82
4	A₁	1760	1689	116.31
5	A₁	1516	1454	6.17
6	A₁	1475	1415	19.46
7	A₁	1429	1371	9.48
8	A₁	1368	1313	5.64
9	A₁	1126	1080	2.51
10	A₁	1031	989	1.67
11	A₁	789	757	2.27
12	A₁	410	394	0.48
13	A₁	195	187	0.97
14	A₂	3140	3012	0.00
15	A₂	3059	2935	0.00
16	A₂	1509	1448	0.00
17	A₂	1278	1227	0.00
18	A₂	1014	973	0.00
19	A₂	714	685	0.00
20	A₂	207	198	0.00
21	A₂	26	25	0.00
22	B₁	3140	3013	40.96
23	B₁	3071	2947	15.06
24	B₁	1509	1448	13.93
25	B₁	1322	1269	0.51
26	B₁	1152	1105	0.10
27	B₁	826	793	8.46
28	B₁	467	448	0.02
29	B₁	189	181	0.34
30	B₁	68	65	0.34
31	B₂	3134	3007	12.71
32	B₂	3067	2943	45.13
33	B₂	3034	2911	13.94
34	B₂	1515	1454	10.52
35	B₂	1461	1402	2.51
36	B₂	1428	1370	1.05
37	B₂	1399	1342	29.92
38	B₂	1151	1104	55.50
39	B₂	1021	980	12.39
40	B₂	974	935	20.05
41	B₂	623	598	3.86
42	B₂	308	296	11.74

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.286
C2	0.000	0.000	0.072
C3	0.000	1.287	-0.728
C4	0.000	-1.287	-0.728
C5	0.000	2.542	0.126
C6	0.000	-2.542	0.126
H7	0.868	1.261	-1.392
H8	-0.868	1.261	-1.392
H9	-0.868	-1.261	-1.392
H10	0.868	-1.261	-1.392
H11	0.000	3.431	-0.501
H12	-0.876	2.573	0.770
H13	0.876	2.573	0.770
H14	0.000	-3.431	-0.501
H15	0.876	-2.573	0.770
H16	-0.876	-2.573	0.770

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2138	2.3903	2.3903	2.7942	2.7942	3.0850	3.0850	3.0850	3.0850	3.8687	2.7664	2.7664	3.8687	2.7664	2.7664
C2	1.2138		1.5154	1.5154	2.5426	2.5426	2.1187	2.1187	2.1187	2.1187	3.4788	2.8058	2.8058	3.4788	2.8058	2.8058
C3	2.3903	1.5154		2.5731	1.5187	3.9228	1.0929	1.0929	2.7724	2.7724	2.1567	2.1600	2.1600	4.7233	4.2315	4.2315
C4	2.3903	1.5154	2.5731		3.9228	1.5187	2.7724	2.7724	1.0929	1.0929	4.7233	4.2315	4.2315	2.1567	2.1600	2.1600
C5	2.7942	2.5426	1.5187	3.9228		5.0841	2.1675	2.1675	4.1862	4.1862	1.0881	1.0872	1.0872	6.0061	5.2290	5.2290
C6	2.7942	2.5426	3.9228	1.5187	5.0841		4.1862	4.1862	2.1675	2.1675	6.0061	5.2290	5.2290	1.0881	1.0872	1.0872
H7	3.0850	2.1187	1.0929	2.7724	2.1675	4.1862		1.7362	3.0625	2.5228	2.5011	3.0714	2.5283	4.8547	4.4016	4.7344
H8	3.0850	2.1187	1.0929	2.7724	2.1675	4.1862	1.7362		2.5228	3.0625	2.5011	2.5283	3.0714	4.8547	4.7344	4.4016
H9	3.0850	2.1187	2.7724	1.0929	4.1862	2.1675	3.0625	2.5228		1.7362	4.8547	4.4016	4.7344	2.5011	3.0714	2.5283
H10	3.0850	2.1187	2.7724	1.0929	4.1862	2.1675	2.5228	3.0625	1.7362		4.8547	4.7344	4.4016	2.5011	2.5283	3.0714
H11	3.8687	3.4788	2.1567	4.7233	1.0881	6.0061	2.5011	2.5011	4.8547	4.8547		1.7659	1.7659	6.8625	6.1992	6.1992
H12	2.7664	2.8058	2.1600	4.2315	1.0872	5.2290	3.0714	2.5283	4.4016	4.7344	1.7659		1.7515	6.1992	5.4355	5.1456
H13	2.7664	2.8058	2.1600	4.2315	1.0872	5.2290	2.5283	3.0714	4.7344	4.4016	1.7659	1.7515		6.1992	5.1456	5.4355
H14	3.8687	3.4788	4.7233	2.1567	6.0061	1.0881	4.8547	4.8547	2.5011	2.5011	6.8625	6.1992	6.1992		1.7659	1.7659
H15	2.7664	2.8058	4.2315	2.1600	5.2290	1.0872	4.4016	4.7344	3.0714	2.5283	6.1992	5.4355	5.1456	1.7659		1.7515
H16	2.7664	2.8058	4.2315	2.1600	5.2290	1.0872	4.7344	4.4016	2.5283	3.0714	6.1992	5.1456	5.4355	1.7659	1.7515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.899	O1	C2	C4	121.899
C2	C3	C5	113.861	C2	C3	H7	107.536
C2	C3	H8	107.536	C2	C4	C6	113.861
C2	C4	H9	107.536	C2	C4	H10	107.536
C3	C2	C4	116.201	C3	C5	H11	110.569
C3	C5	H12	110.881	C3	C5	H13	110.881
C4	C6	H14	110.569	C4	C6	H15	110.881
C4	C6	H16	110.881	C5	C3	H7	111.139
C5	C3	H8	111.139	C6	C4	H9	111.139
C6	C4	H10	111.139	H7	C3	H8	105.170
H9	C4	H10	105.170	H11	C5	H12	108.543
H11	C5	H13	108.543	H12	C5	H13	107.317
H14	C6	H15	108.543	H14	C6	H16	108.543
H15	C6	H16	107.317

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C5H10O (3-Pentanone)

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

States and conformations

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