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	hartrees
Energy at 0K	-270.507375
Energy at 298.15K
HF Energy	-269.943713
Nuclear repulsion energy	234.036377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	3026	42.36
2	A₁	3035	2930	1.15
3	A₁	3021	2916	43.49
4	A₁	1600	1545	30.57
5	A₁	1539	1486	9.25
6	A₁	1507	1455	27.54
7	A₁	1461	1410	10.68
8	A₁	1383	1335	7.93
9	A₁	1124	1085	3.25
10	A₁	1030	994	4.45
11	A₁	774	747	2.17
12	A₁	403	389	0.27
13	A₁	194	187	0.67
14	A₂	3145	3036	0.00
15	A₂	3062	2956	0.00
16	A₂	1534	1481	0.00
17	A₂	1282	1238	0.00
18	A₂	1042	1006	0.00
19	A₂	757	731	0.00
20	A₂	205	198	0.00
21	A₂	50i	49i	0.00
22	B₁	3146	3037	72.95
23	B₁	3072	2966	29.28
24	B₁	1535	1481	15.84
25	B₁	1316	1270	2.21
26	B₁	1181	1140	0.81
27	B₁	842	813	12.83
28	B₁	454	438	0.01
29	B₁	195	188	0.30
30	B₁	57	55	0.29
31	B₂	3135	3026	23.38
32	B₂	3035	2930	55.11
33	B₂	3012	2908	11.03
34	B₂	1539	1486	9.04
35	B₂	1500	1448	0.83
36	B₂	1462	1412	10.68
37	B₂	1400	1351	27.54
38	B₂	1154	1114	55.18
39	B₂	1053	1017	0.82
40	B₂	959	926	19.58
41	B₂	616	595	4.55
42	B₂	308	297	11.45

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.329
C2	0.000	0.000	0.056
C3	0.000	1.317	-0.755
C4	0.000	-1.317	-0.755
C5	0.000	2.593	0.135
C6	0.000	-2.593	0.135
H7	0.888	1.303	-1.419
H8	-0.888	1.303	-1.419
H9	-0.888	-1.303	-1.419
H10	0.888	-1.303	-1.419
H11	0.000	3.497	-0.499
H12	-0.890	2.614	0.786
H13	0.890	2.614	0.786
H14	0.000	-3.497	-0.499
H15	0.890	-2.614	0.786
H16	-0.890	-2.614	0.786

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2728	2.4649	2.4649	2.8545	2.8545	3.1683	3.1683	3.1683	3.1683	3.9460	2.8145	2.8145	3.9460	2.8145	2.8145
C2	1.2728		1.5464	1.5464	2.5943	2.5943	2.1594	2.1594	2.1594	2.1594	3.5410	2.8565	2.8565	3.5410	2.8565	2.8565
C3	2.4649	1.5464		2.6334	1.5562	4.0099	1.1090	1.1090	2.8448	2.8448	2.1955	2.2023	2.2023	4.8207	4.3149	4.3149
C4	2.4649	1.5464	2.6334		4.0099	1.5562	2.8448	2.8448	1.1090	1.1090	4.8207	4.3149	4.3149	2.1955	2.2023	2.2023
C5	2.8545	2.5943	1.5562	4.0099		5.1862	2.2067	2.2067	4.2878	4.2878	1.1045	1.1029	1.1029	6.1233	5.3227	5.3227
C6	2.8545	2.5943	4.0099	1.5562	5.1862		4.2878	4.2878	2.2067	2.2067	6.1233	5.3227	5.3227	1.1045	1.1029	1.1029
H7	3.1683	2.1594	1.1090	2.8448	2.2067	4.2878		1.7759	3.1536	2.6061	2.5397	3.1216	2.5655	4.9677	4.4953	4.8342
H8	3.1683	2.1594	1.1090	2.8448	2.2067	4.2878	1.7759		2.6061	3.1536	2.5397	2.5655	3.1216	4.9677	4.8342	4.4953
H9	3.1683	2.1594	2.8448	1.1090	4.2878	2.2067	3.1536	2.6061		1.7759	4.9677	4.4953	4.8342	2.5397	3.1216	2.5655
H10	3.1683	2.1594	2.8448	1.1090	4.2878	2.2067	2.6061	3.1536	1.7759		4.9677	4.8342	4.4953	2.5397	2.5655	3.1216
H11	3.9460	3.5410	2.1955	4.8207	1.1045	6.1233	2.5397	2.5397	4.9677	4.9677		1.7954	1.7954	6.9945	6.3082	6.3082
H12	2.8145	2.8565	2.2023	4.3149	1.1029	5.3227	3.1216	2.5655	4.4953	4.8342	1.7954		1.7807	6.3082	5.5233	5.2284
H13	2.8145	2.8565	2.2023	4.3149	1.1029	5.3227	2.5655	3.1216	4.8342	4.4953	1.7954	1.7807		6.3082	5.2284	5.5233
H14	3.9460	3.5410	4.8207	2.1955	6.1233	1.1045	4.9677	4.9677	2.5397	2.5397	6.9945	6.3082	6.3082		1.7954	1.7954
H15	2.8145	2.8565	4.3149	2.2023	5.3227	1.1029	4.4953	4.8342	3.1216	2.5655	6.3082	5.5233	5.2284	1.7954		1.7807
H16	2.8145	2.8565	4.3149	2.2023	5.3227	1.1029	4.8342	4.4953	2.5655	3.1216	6.3082	5.2284	5.5233	1.7954	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.629	O1	C2	C4	121.629
C2	C3	C5	113.474	C2	C3	H7	107.678
C2	C3	H8	107.678	C2	C4	C6	113.474
C2	C4	H9	107.678	C2	C4	H10	107.678
C3	C2	C4	116.742	C3	C5	H11	110.051
C3	C5	H12	110.679	C3	C5	H13	110.679
C4	C6	H14	110.051	C4	C6	H15	110.679
C4	C6	H16	110.679	C5	C3	H7	110.659
C5	C3	H8	110.659	C6	C4	H9	110.659
C6	C4	H10	110.659	H7	C3	H8	106.379
H9	C4	H10	106.379	H11	C5	H12	108.849
H11	C5	H13	108.849	H12	C5	H13	107.667
H14	C6	H15	108.849	H14	C6	H16	108.849
H15	C6	H16	107.667

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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