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	hartrees
Energy at 0K	-271.750922
Energy at 298.15K
HF Energy	-271.750922
Nuclear repulsion energy	236.923508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3024	3007	34.43
2	A₁	2967	2951	1.68
3	A₁	2935	2919	27.86
4	A₁	1698	1688	121.30
5	A₁	1467	1459	6.07
6	A₁	1427	1419	21.70
7	A₁	1381	1374	6.01
8	A₁	1310	1303	9.89
9	A₁	1076	1070	2.85
10	A₁	985	980	0.75
11	A₁	746	742	2.95
12	A₁	392	390	0.65
13	A₁	188	187	0.97
14	A₂	3030	3013	0.00
15	A₂	2941	2925	0.00
16	A₂	1459	1451	0.00
17	A₂	1230	1223	0.00
18	A₂	977	971	0.00
19	A₂	692	688	0.00
20	A₂	189	188	0.00
21	A₂	26	26	0.00
22	B₁	3030	3014	47.72
23	B₁	2954	2937	18.47
24	B₁	1459	1451	13.53
25	B₁	1273	1266	0.52
26	B₁	1106	1100	0.11
27	B₁	802	797	8.13
28	B₁	454	451	0.01
29	B₁	169	168	0.25
30	B₁	65	65	0.29
31	B₂	3023	3007	11.76
32	B₂	2966	2950	51.78
33	B₂	2924	2908	15.42
34	B₂	1467	1459	8.95
35	B₂	1414	1406	3.03
36	B₂	1382	1374	2.98
37	B₂	1325	1318	19.81
38	B₂	1096	1090	61.37
39	B₂	977	971	13.44
40	B₂	920	915	31.81
41	B₂	596	593	1.41
42	B₂	296	295	11.00

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.303
C2	0.000	0.000	0.081
C3	0.000	1.302	-0.731
C4	0.000	-1.302	-0.731
C5	0.000	2.579	0.120
C6	0.000	-2.579	0.120
H7	0.873	1.276	-1.403
H8	-0.873	1.276	-1.403
H9	-0.873	-1.276	-1.403
H10	0.873	-1.276	-1.403
H11	0.000	3.469	-0.521
H12	-0.882	2.622	0.768
H13	0.882	2.622	0.768
H14	0.000	-3.469	-0.521
H15	0.882	-2.622	0.768
H16	-0.882	-2.622	0.768

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2216	2.4145	2.4145	2.8375	2.8375	3.1159	3.1159	3.1159	3.1159	3.9190	2.8170	2.8170	3.9190	2.8170	2.8170
C2	1.2216		1.5344	1.5344	2.5795	2.5795	2.1427	2.1427	2.1427	2.1427	3.5206	2.8500	2.8500	3.5206	2.8500	2.8500
C3	2.4145	1.5344		2.6043	1.5344	3.9735	1.1020	1.1020	2.8034	2.8034	2.1767	2.1831	2.1831	4.7754	4.2919	4.2919
C4	2.4145	1.5344	2.6043		3.9735	1.5344	2.8034	2.8034	1.1020	1.1020	4.7754	4.2919	4.2919	2.1767	2.1831	2.1831
C5	2.8375	2.5795	1.5344	3.9735		5.1584	2.1862	2.1862	4.2357	4.2357	1.0965	1.0955	1.0955	6.0818	5.3147	5.3147
C6	2.8375	2.5795	3.9735	1.5344	5.1584		4.2357	4.2357	2.1862	2.1862	6.0818	5.3147	5.3147	1.0965	1.0955	1.0955
H7	3.1159	2.1427	1.1020	2.8034	2.1862	4.2357		1.7458	3.0916	2.5515	2.5195	3.0991	2.5544	4.9040	4.4613	4.7940
H8	3.1159	2.1427	1.1020	2.8034	2.1862	4.2357	1.7458		2.5515	3.0916	2.5195	2.5544	3.0991	4.9040	4.7940	4.4613
H9	3.1159	2.1427	2.8034	1.1020	4.2357	2.1862	3.0916	2.5515		1.7458	4.9040	4.4613	4.7940	2.5195	3.0991	2.5544
H10	3.1159	2.1427	2.8034	1.1020	4.2357	2.1862	2.5515	3.0916	1.7458		4.9040	4.7940	4.4613	2.5195	2.5544	3.0991
H11	3.9190	3.5206	2.1767	4.7754	1.0965	6.0818	2.5195	2.5195	4.9040	4.9040		1.7772	1.7772	6.9374	6.2874	6.2874
H12	2.8170	2.8500	2.1831	4.2919	1.0955	5.3147	3.0991	2.5544	4.4613	4.7940	1.7772		1.7638	6.2874	5.5318	5.2431
H13	2.8170	2.8500	2.1831	4.2919	1.0955	5.3147	2.5544	3.0991	4.7940	4.4613	1.7772	1.7638		6.2874	5.2431	5.5318
H14	3.9190	3.5206	4.7754	2.1767	6.0818	1.0965	4.9040	4.9040	2.5195	2.5195	6.9374	6.2874	6.2874		1.7772	1.7772
H15	2.8170	2.8500	4.2919	2.1831	5.3147	1.0955	4.4613	4.7940	3.0991	2.5544	6.2874	5.5318	5.2431	1.7772		1.7638
H16	2.8170	2.8500	4.2919	2.1831	5.3147	1.0955	4.7940	4.4613	2.5544	3.0991	6.2874	5.2431	5.5318	1.7772	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.938	O1	C2	C4	121.938
C2	C3	C5	114.396	C2	C3	H7	107.597
C2	C3	H8	107.597	C2	C4	C6	114.396
C2	C4	H9	107.597	C2	C4	H10	107.597
C3	C2	C4	116.123	C3	C5	H11	110.550
C3	C5	H12	111.119	C3	C5	H13	111.119
C4	C6	H14	110.550	C4	C6	H15	111.119
C4	C6	H16	111.119	C5	C3	H7	110.978
C5	C3	H8	110.978	C6	C4	H9	110.978
C6	C4	H10	110.978	H7	C3	H8	104.769
H9	C4	H10	104.769	H11	C5	H12	108.351
H11	C5	H13	108.351	H12	C5	H13	107.226
H14	C6	H15	108.351	H14	C6	H16	108.351
H15	C6	H16	107.226

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.653
2	C	0.146
3	C	-0.099
4	C	-0.099
5	C	-0.409
6	C	-0.409
7	H	0.160
8	H	0.160
9	H	0.160
10	H	0.160
11	H	0.141
12	H	0.151
13	H	0.151
14	H	0.141
15	H	0.151
16	H	0.151

<r²>	219.942
(<r²>)^1/2	14.830

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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