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	hartrees
Energy at 0K	-49.350170
Energy at 298.15K
HF Energy	-48.829843
Nuclear repulsion energy	130.392818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3040	64.21
2	A₁	3045	2942	0.05
3	A₁	3034	2932	59.81
4	A₁	1595	1542	27.64
5	A₁	1527	1476	10.29
6	A₁	1498	1448	20.53
7	A₁	1454	1405	10.00
8	A₁	1383	1336	5.10
9	A₁	1123	1086	2.24
10	A₁	1029	994	4.58
11	A₁	778	752	1.41
12	A₁	401	388	0.20
13	A₁	191	184	0.67
14	A₂	3157	3051	0.00
15	A₂	3086	2982	0.00
16	A₂	1521	1470	0.00
17	A₂	1282	1239	0.00
18	A₂	1042	1007	0.00
19	A₂	758	732	0.00
20	A₂	205	198	0.00
21	A₂	34i	33i	0.00
22	B₁	3158	3051	112.83
23	B₁	3096	2991	43.04
24	B₁	1521	1470	13.82
25	B₁	1312	1268	2.10
26	B₁	1174	1135	0.86
27	B₁	835	807	13.18
28	B₁	455	440	0.02
29	B₁	199	192	0.33
30	B₁	61	59	0.36
31	B₂	3145	3039	30.11
32	B₂	3044	2941	68.53
33	B₂	3027	2925	15.82
34	B₂	1527	1476	7.85
35	B₂	1492	1442	1.50
36	B₂	1456	1407	4.82
37	B₂	1407	1360	24.23
38	B₂	1161	1122	52.86
39	B₂	1054	1019	0.54
40	B₂	964	931	15.38
41	B₂	612	592	5.02
42	B₂	304	294	10.70

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.345
C2	0.000	0.000	0.061
C3	0.000	1.327	-0.753
C4	0.000	-1.327	-0.753
C5	0.000	2.609	0.147
C6	0.000	-2.609	0.147
H7	0.892	1.313	-1.421
H8	-0.892	1.313	-1.421
H9	-0.892	-1.313	-1.421
H10	0.892	-1.313	-1.421
H11	0.000	3.519	-0.491
H12	-0.895	2.628	0.801
H13	0.895	2.628	0.801
H14	0.000	-3.519	-0.491
H15	0.895	-2.628	0.801
H16	-0.895	-2.628	0.801

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2846	2.4831	2.4831	2.8710	2.8710	3.1900	3.1900	3.1900	3.1900	3.9690	2.8290	2.8290	3.9690	2.8290	2.8290
C2	1.2846		1.5567	1.5567	2.6101	2.6101	2.1719	2.1719	2.1719	2.1719	3.5617	2.8732	2.8732	3.5617	2.8732	2.8732
C3	2.4831	1.5567		2.6536	1.5664	4.0371	1.1145	1.1145	2.8655	2.8655	2.2077	2.2162	2.2162	4.8527	4.3426	4.3426
C4	2.4831	1.5567	2.6536		4.0371	1.5664	2.8655	2.8655	1.1145	1.1145	4.8527	4.3426	4.3426	2.2077	2.2162	2.2162
C5	2.8710	2.6101	1.5664	4.0371		5.2174	2.2211	2.2211	4.3169	4.3169	1.1110	1.1090	1.1090	6.1606	5.3528	5.3528
C6	2.8710	2.6101	4.0371	1.5664	5.2174		4.3169	4.3169	2.2211	2.2211	6.1606	5.3528	5.3528	1.1110	1.1090	1.1090
H7	3.1900	2.1719	1.1145	2.8655	2.2211	4.3169		1.7840	3.1749	2.6263	2.5548	3.1405	2.5826	5.0010	4.5247	4.8648
H8	3.1900	2.1719	1.1145	2.8655	2.2211	4.3169	1.7840		2.6263	3.1749	2.5548	2.5826	3.1405	5.0010	4.8648	4.5247
H9	3.1900	2.1719	2.8655	1.1145	4.3169	2.2211	3.1749	2.6263		1.7840	5.0010	4.5247	4.8648	2.5548	3.1405	2.5826
H10	3.1900	2.1719	2.8655	1.1145	4.3169	2.2211	2.6263	3.1749	1.7840		5.0010	4.8648	4.5247	2.5548	2.5826	3.1405
H11	3.9690	3.5617	2.2077	4.8527	1.1110	6.1606	2.5548	2.5548	5.0010	5.0010		1.8065	1.8065	7.0376	6.3445	6.3445
H12	2.8290	2.8732	2.2162	4.3426	1.1090	5.3528	3.1405	2.5826	4.5247	4.8648	1.8065		1.7899	6.3445	5.5523	5.2559
H13	2.8290	2.8732	2.2162	4.3426	1.1090	5.3528	2.5826	3.1405	4.8648	4.5247	1.8065	1.7899		6.3445	5.2559	5.5523
H14	3.9690	3.5617	4.8527	2.2077	6.1606	1.1110	5.0010	5.0010	2.5548	2.5548	7.0376	6.3445	6.3445		1.8065	1.8065
H15	2.8290	2.8732	4.3426	2.2162	5.3528	1.1090	4.5247	4.8648	3.1405	2.5826	6.3445	5.5523	5.2559	1.8065		1.7899
H16	2.8290	2.8732	4.3426	2.2162	5.3528	1.1090	4.8648	4.5247	2.5826	3.1405	6.3445	5.2559	5.5523	1.8065	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.539	O1	C2	C4	121.539
C2	C3	C5	113.388	C2	C3	H7	107.644
C2	C3	H8	107.644	C2	C4	C6	113.388
C2	C4	H9	107.644	C2	C4	H10	107.644
C3	C2	C4	116.923	C3	C5	H11	109.929
C3	C5	H12	110.697	C3	C5	H13	110.697
C4	C6	H14	109.929	C4	C6	H15	110.697
C4	C6	H16	110.697	C5	C3	H7	110.760
C5	C3	H8	110.760	C6	C4	H9	110.760
C6	C4	H10	110.760	H7	C3	H8	106.326
H9	C4	H10	106.326	H11	C5	H12	108.928
H11	C5	H13	108.928	H12	C5	H13	107.601
H14	C6	H15	108.928	H14	C6	H16	108.928
H15	C6	H16	107.601

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

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

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