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	hartrees
Energy at 0K	-271.485035
Energy at 298.15K
HF Energy	-271.485035
Nuclear repulsion energy	237.806611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	3025	36.14
2	A₁	2986	2955	3.75
3	A₁	2956	2925	31.73
4	A₁	1735	1717	107.62
5	A₁	1470	1454	8.17
6	A₁	1426	1411	21.22
7	A₁	1378	1364	14.04
8	A₁	1309	1295	9.31
9	A₁	1090	1079	1.36
10	A₁	1004	993	2.16
11	A₁	763	755	2.71
12	A₁	399	395	0.56
13	A₁	189	187	0.52
14	A₂	3060	3028	0.00
15	A₂	2971	2940	0.00
16	A₂	1461	1446	0.00
17	A₂	1229	1216	0.00
18	A₂	974	964	0.00
19	A₂	687	680	0.00
20	A₂	189	187	0.00
21	A₂	19	19	0.00
22	B₁	3061	3029	52.60
23	B₁	2982	2951	22.52
24	B₁	1461	1446	19.44
25	B₁	1277	1264	0.57
26	B₁	1104	1093	0.29
27	B₁	801	793	11.38
28	B₁	453	449	0.51
29	B₁	163	161	0.21
30	B₁	68	67	0.16
31	B₂	3056	3025	15.99
32	B₂	2986	2955	49.58
33	B₂	2946	2915	14.69
34	B₂	1469	1454	13.75
35	B₂	1412	1397	4.37
36	B₂	1378	1363	5.15
37	B₂	1340	1326	39.49
38	B₂	1108	1097	58.67
39	B₂	978	968	13.89
40	B₂	955	945	24.54
41	B₂	605	599	1.44
42	B₂	299	296	12.85

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.290
C2	0.000	0.000	0.070
C3	0.000	1.299	-0.735
C4	0.000	-1.299	-0.735
C5	0.000	2.555	0.131
C6	0.000	-2.555	0.131
H7	0.875	1.280	-1.412
H8	-0.875	1.280	-1.412
H9	-0.875	-1.280	-1.412
H10	0.875	-1.280	-1.412
H11	0.000	3.463	-0.491
H12	-0.883	2.584	0.785
H13	0.883	2.584	0.785
H14	0.000	-3.463	-0.491
H15	0.883	-2.584	0.785
H16	-0.883	-2.584	0.785

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2209	2.4061	2.4061	2.8061	2.8061	3.1159	3.1159	3.1159	3.1159	3.8945	2.7775	2.7775	3.8945	2.7775	2.7775
C2	1.2209		1.5279	1.5279	2.5560	2.5560	2.1448	2.1448	2.1448	2.1448	3.5084	2.8233	2.8233	3.5084	2.8233	2.8233
C3	2.4061	1.5279		2.5980	1.5256	3.9502	1.1065	1.1065	2.8066	2.8066	2.1782	2.1776	2.1776	4.7687	4.2627	4.2627
C4	2.4061	1.5279	2.5980		3.9502	1.5256	2.8066	2.8066	1.1065	1.1065	4.7687	4.2627	4.2627	2.1782	2.1776	2.1776
C5	2.8061	2.5560	1.5256	3.9502		5.1105	2.1843	2.1843	4.2258	4.2258	1.1004	1.0996	1.0996	6.0506	5.2558	5.2558
C6	2.8061	2.5560	3.9502	1.5256	5.1105		4.2258	4.2258	2.1843	2.1843	6.0506	5.2558	5.2558	1.1004	1.0996	1.0996
H7	3.1159	2.1448	1.1065	2.8066	2.1843	4.2258		1.7495	3.1013	2.5607	2.5259	3.1014	2.5549	4.9110	4.4456	4.7806
H8	3.1159	2.1448	1.1065	2.8066	2.1843	4.2258	1.7495		2.5607	3.1013	2.5259	2.5549	3.1014	4.9110	4.7806	4.4456
H9	3.1159	2.1448	2.8066	1.1065	4.2258	2.1843	3.1013	2.5607		1.7495	4.9110	4.4456	4.7806	2.5259	3.1014	2.5549
H10	3.1159	2.1448	2.8066	1.1065	4.2258	2.1843	2.5607	3.1013	1.7495		4.9110	4.7806	4.4456	2.5259	2.5549	3.1014
H11	3.8945	3.5084	2.1782	4.7687	1.1004	6.0506	2.5259	2.5259	4.9110	4.9110		1.7833	1.7833	6.9268	6.2436	6.2436
H12	2.7775	2.8233	2.1776	4.2627	1.0996	5.2558	3.1014	2.5549	4.4456	4.7806	1.7833		1.7668	6.2436	5.4623	5.1687
H13	2.7775	2.8233	2.1776	4.2627	1.0996	5.2558	2.5549	3.1014	4.7806	4.4456	1.7833	1.7668		6.2436	5.1687	5.4623
H14	3.8945	3.5084	4.7687	2.1782	6.0506	1.1004	4.9110	4.9110	2.5259	2.5259	6.9268	6.2436	6.2436		1.7833	1.7833
H15	2.7775	2.8233	4.2627	2.1776	5.2558	1.0996	4.4456	4.7806	3.1014	2.5549	6.2436	5.4623	5.1687	1.7833		1.7668
H16	2.7775	2.8233	4.2627	2.1776	5.2558	1.0996	4.7806	4.4456	2.5549	3.1014	6.2436	5.1687	5.4623	1.7833	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.768	O1	C2	C4	121.768
C2	C3	C5	113.663	C2	C3	H7	107.937
C2	C3	H8	107.937	C2	C4	C6	113.663
C2	C4	H9	107.937	C2	C4	H10	107.937
C3	C2	C4	116.464	C3	C5	H11	111.050
C3	C5	H12	111.059	C3	C5	H13	111.059
C4	C6	H14	111.050	C4	C6	H15	111.059
C4	C6	H16	111.059	C5	C3	H7	111.173
C5	C3	H8	111.173	C6	C4	H9	111.173
C6	C4	H10	111.173	H7	C3	H8	104.478
H9	C4	H10	104.478	H11	C5	H12	108.305
H11	C5	H13	108.305	H12	C5	H13	106.908
H14	C6	H15	108.305	H14	C6	H16	108.305
H15	C6	H16	106.908

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	O	-0.271
2	C	0.308
3	C	-0.511
4	C	-0.511
5	C	-0.636
6	C	-0.636
7	H	0.232
8	H	0.232
9	H	0.232
10	H	0.232
11	H	0.213
12	H	0.226
13	H	0.226
14	H	0.213
15	H	0.226
16	H	0.226

<r²>	217.218
(<r²>)^1/2	14.738

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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