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	hartrees
Energy at 0K	-269.191536
Energy at 298.15K
HF Energy	-268.525147
Nuclear repulsion energy	236.065237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3114	3048
2	A₁	3045	2980
3	A₁	3023	2959
4	A₁	1619	1585
5	A₁	1574	1541
6	A₁	1533	1501
7	A₁	1479	1447
8	A₁	1375	1346
9	A₁	1121	1098
10	A₁	999	977
11	A₁	753	737
12	A₁	415	406
13	A₁	197	193
14	A₂	3121	3054
15	A₂	3049	2985
16	A₂	1577	1543
17	A₂	1313	1285
18	A₂	1058	1036
19	A₂	752	736
20	A₂	201	197
21	A₂	67	65
22	B₁	3121	3055
23	B₁	3058	2993
24	B₁	1577	1544
25	B₁	1346	1317
26	B₁	1179	1154
27	B₁	847	829
28	B₁	480	470
29	B₁	171	168
30	B₁	67	66
31	B₂	3113	3047
32	B₂	3045	2980
33	B₂	3016	2952
34	B₂	1574	1541
35	B₂	1532	1500
36	B₂	1480	1448
37	B₂	1382	1353
38	B₂	1136	1112
39	B₂	1040	1018
40	B₂	933	913
41	B₂	622	609
42	B₂	321	314

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.305
C2	0.000	0.000	0.047
C3	0.000	1.308	-0.769
C4	0.000	-1.308	-0.769
C5	0.000	2.553	0.156
C6	0.000	-2.553	0.156
H7	0.886	1.306	-1.426
H8	-0.886	1.306	-1.426
H9	-0.886	-1.306	-1.426
H10	0.886	-1.306	-1.426
H11	0.000	3.476	-0.439
H12	-0.887	2.543	0.803
H13	0.887	2.543	0.803
H14	0.000	-3.476	-0.439
H15	0.887	-2.543	0.803
H16	-0.887	-2.543	0.803

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2576	2.4516	2.4516	2.7993	2.7993	3.1537	3.1537	3.1537	3.1537	3.8890	2.7396	2.7396	3.8890	2.7396	2.7396
C2	1.2576		1.5417	1.5417	2.5550	2.5550	2.1588	2.1588	2.1588	2.1588	3.5099	2.7970	2.7970	3.5099	2.7970	2.7970
C3	2.4516	1.5417		2.6165	1.5502	3.9701	1.1030	1.1030	2.8378	2.8378	2.1927	2.1861	2.1861	4.7957	4.2528	4.2528
C4	2.4516	1.5417	2.6165		3.9701	1.5502	2.8378	2.8378	1.1030	1.1030	4.7957	4.2528	4.2528	2.1927	2.1861	2.1861
C5	2.7993	2.5550	1.5502	3.9701		5.1053	2.1998	2.1998	4.2636	4.2636	1.0986	1.0975	1.0975	6.0580	5.2125	5.2125
C6	2.7993	2.5550	3.9701	1.5502	5.1053		4.2636	4.2636	2.1998	2.1998	6.0580	5.2125	5.2125	1.0986	1.0975	1.0975
H7	3.1537	2.1588	1.1030	2.8378	2.1998	4.2636		1.7720	3.1569	2.6127	2.5427	3.1042	2.5482	4.9628	4.4476	4.7879
H8	3.1537	2.1588	1.1030	2.8378	2.1998	4.2636	1.7720		2.6127	3.1569	2.5427	2.5482	3.1042	4.9628	4.7879	4.4476
H9	3.1537	2.1588	2.8378	1.1030	4.2636	2.1998	3.1569	2.6127		1.7720	4.9628	4.4476	4.7879	2.5427	3.1042	2.5482
H10	3.1537	2.1588	2.8378	1.1030	4.2636	2.1998	2.6127	3.1569	1.7720		4.9628	4.7879	4.4476	2.5427	2.5482	3.1042
H11	3.8890	3.5099	2.1927	4.7957	1.0986	6.0580	2.5427	2.5427	4.9628	4.9628		1.7885	1.7885	6.9521	6.2094	6.2094
H12	2.7396	2.7970	2.1861	4.2528	1.0975	5.2125	3.1042	2.5482	4.4476	4.7879	1.7885		1.7735	6.2094	5.3863	5.0859
H13	2.7396	2.7970	2.1861	4.2528	1.0975	5.2125	2.5482	3.1042	4.7879	4.4476	1.7885	1.7735		6.2094	5.0859	5.3863
H14	3.8890	3.5099	4.7957	2.1927	6.0580	1.0986	4.9628	4.9628	2.5427	2.5427	6.9521	6.2094	6.2094		1.7885	1.7885
H15	2.7396	2.7970	4.2528	2.1861	5.2125	1.0975	4.4476	4.7879	3.1042	2.5482	6.2094	5.3863	5.0859	1.7885		1.7735
H16	2.7396	2.7970	4.2528	2.1861	5.2125	1.0975	4.7879	4.4476	2.5482	3.1042	6.2094	5.0859	5.3863	1.7885	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.944	O1	C2	C4	121.944
C2	C3	C5	111.446	C2	C3	H7	108.281
C2	C3	H8	108.281	C2	C4	C6	111.446
C2	C4	H9	108.281	C2	C4	H10	108.281
C3	C2	C4	116.112	C3	C5	H11	110.589
C3	C5	H12	110.136	C3	C5	H13	110.136
C4	C6	H14	110.589	C4	C6	H15	110.136
C4	C6	H16	110.136	C5	C3	H7	110.891
C5	C3	H8	110.891	C6	C4	H9	110.891
C6	C4	H10	110.891	H7	C3	H8	106.885
H9	C4	H10	106.885	H11	C5	H12	109.062
H11	C5	H13	109.062	H12	C5	H13	107.798
H14	C6	H15	109.062	H14	C6	H16	109.062
H15	C6	H16	107.798

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

using model chemistry: MP4=FULL/3-21G

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: MP4=FULL/3-21G

States and conformations

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