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	hartrees
Energy at 0K	-271.313513
Energy at 298.15K
HF Energy	-270.130396
Nuclear repulsion energy	240.870008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3023	19.14
2	A₁	3109	2952	2.30
3	A₁	3089	2933	19.37
4	A₁	1779	1689	78.90
5	A₁	1526	1449	5.74
6	A₁	1481	1406	17.62
7	A₁	1429	1357	11.96
8	A₁	1366	1297	4.32
9	A₁	1140	1082	1.08
10	A₁	1045	992	2.03
11	A₁	803	763	2.63
12	A₁	418	397	0.42
13	A₁	199	189	0.66
14	A₂	3186	3024	0.00
15	A₂	3108	2950	0.00
16	A₂	1522	1445	0.00
17	A₂	1279	1215	0.00
18	A₂	1013	962	0.00
19	A₂	716	679	0.00
20	A₂	239	227	0.00
21	A₂	27	25	0.00
22	B₁	3186	3025	29.86
23	B₁	3118	2960	11.15
24	B₁	1522	1445	14.84
25	B₁	1323	1256	0.74
26	B₁	1150	1092	0.24
27	B₁	829	787	8.03
28	B₁	479	454	0.02
29	B₁	218	207	0.31
30	B₁	70	67	0.22
31	B₂	3183	3022	11.99
32	B₂	3109	2951	36.22
33	B₂	3081	2925	10.57
34	B₂	1526	1449	11.43
35	B₂	1467	1393	2.36
36	B₂	1429	1357	0.07
37	B₂	1410	1339	42.99
38	B₂	1165	1106	49.88
39	B₂	1033	981	13.04
40	B₂	997	946	14.77
41	B₂	634	602	4.12
42	B₂	313	298	11.77

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.278
C2	0.000	0.000	0.063
C3	0.000	1.279	-0.732
C4	0.000	-1.279	-0.732
C5	0.000	2.518	0.133
C6	0.000	-2.518	0.133
H7	0.867	1.256	-1.391
H8	-0.867	1.256	-1.391
H9	-0.867	-1.256	-1.391
H10	0.867	-1.256	-1.391
H11	0.000	3.416	-0.476
H12	-0.873	2.535	0.776
H13	0.873	2.535	0.776
H14	0.000	-3.416	-0.476
H15	0.873	-2.535	0.776
H16	-0.873	-2.535	0.776

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2149	2.3832	2.3832	2.7666	2.7666	3.0751	3.0751	3.0751	3.0751	3.8399	2.7280	2.7280	3.8399	2.7280	2.7280
C2	1.2149		1.5066	1.5066	2.5195	2.5195	2.1084	2.1084	2.1084	2.1084	3.4579	2.7743	2.7743	3.4579	2.7743	2.7743
C3	2.3832	1.5066		2.5586	1.5115	3.8952	1.0890	1.0890	2.7593	2.7593	2.1515	2.1479	2.1479	4.7018	4.1937	4.1937
C4	2.3832	1.5066	2.5586		3.8952	1.5115	2.7593	2.7593	1.0890	1.0890	4.7018	4.1937	4.1937	2.1515	2.1479	2.1479
C5	2.7666	2.5195	1.5115	3.8952		5.0370	2.1607	2.1607	4.1620	4.1620	1.0845	1.0839	1.0839	5.9652	5.1687	5.1687
C6	2.7666	2.5195	3.8952	1.5115	5.0370		4.1620	4.1620	2.1607	2.1607	5.9652	5.1687	5.1687	1.0845	1.0839	1.0839
H7	3.0751	2.1084	1.0890	2.7593	2.1607	4.1620		1.7333	3.0521	2.5122	2.5003	3.0591	2.5164	4.8386	4.3670	4.7006
H8	3.0751	2.1084	1.0890	2.7593	2.1607	4.1620	1.7333		2.5122	3.0521	2.5003	2.5164	3.0591	4.8386	4.7006	4.3670
H9	3.0751	2.1084	2.7593	1.0890	4.1620	2.1607	3.0521	2.5122		1.7333	4.8386	4.3670	4.7006	2.5003	3.0591	2.5164
H10	3.0751	2.1084	2.7593	1.0890	4.1620	2.1607	2.5122	3.0521	1.7333		4.8386	4.7006	4.3670	2.5003	2.5164	3.0591
H11	3.8399	3.4579	2.1515	4.7018	1.0845	5.9652	2.5003	2.5003	4.8386	4.8386		1.7618	1.7618	6.8310	6.1434	6.1434
H12	2.7280	2.7743	2.1479	4.1937	1.0839	5.1687	3.0591	2.5164	4.3670	4.7006	1.7618		1.7456	6.1434	5.3626	5.0706
H13	2.7280	2.7743	2.1479	4.1937	1.0839	5.1687	2.5164	3.0591	4.7006	4.3670	1.7618	1.7456		6.1434	5.0706	5.3626
H14	3.8399	3.4579	4.7018	2.1515	5.9652	1.0845	4.8386	4.8386	2.5003	2.5003	6.8310	6.1434	6.1434		1.7618	1.7618
H15	2.7280	2.7743	4.1937	2.1479	5.1687	1.0839	4.3670	4.7006	3.0591	2.5164	6.1434	5.3626	5.0706	1.7618		1.7456
H16	2.7280	2.7743	4.1937	2.1479	5.1687	1.0839	4.7006	4.3670	2.5164	3.0591	6.1434	5.0706	5.3626	1.7618	1.7456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.884	O1	C2	C4	121.884
C2	C3	C5	113.184	C2	C3	H7	107.550
C2	C3	H8	107.550	C2	C4	C6	113.184
C2	C4	H9	107.550	C2	C4	H10	107.550
C3	C2	C4	116.232	C3	C5	H11	110.875
C3	C5	H12	110.618	C3	C5	H13	110.618
C4	C6	H14	110.875	C4	C6	H15	110.618
C4	C6	H16	110.618	C5	C3	H7	111.345
C5	C3	H8	111.345	C6	C4	H9	111.345
C6	C4	H10	111.345	H7	C3	H8	105.468
H9	C4	H10	105.468	H11	C5	H12	108.682
H11	C5	H13	108.682	H12	C5	H13	107.262
H14	C6	H15	108.682	H14	C6	H16	108.682
H15	C6	H16	107.262

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

using model chemistry: MP2=FULL/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: MP2=FULL/cc-pVTZ

States and conformations

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