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	hartrees
Energy at 0K	-270.941221
Energy at 298.15K
HF Energy	-270.052517
Nuclear repulsion energy	238.254236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3045	21.55
2	A₁	3098	2951	2.03
3	A₁	3080	2933	26.36
4	A₁	1779	1695	70.45
5	A₁	1497	1426	5.32
6	A₁	1457	1388	11.66
7	A₁	1413	1346	10.49
8	A₁	1352	1288	4.16
9	A₁	1131	1078	0.55
10	A₁	1037	987	2.15
11	A₁	797	759	2.18
12	A₁	414	394	0.37
13	A₁	197	188	0.41
14	A₂	3202	3050	0.00
15	A₂	3120	2972	0.00
16	A₂	1492	1422	0.00
17	A₂	1264	1204	0.00
18	A₂	998	951	0.00
19	A₂	714	680	0.00
20	A₂	233	222	0.00
21	A₂	16	15	0.00
22	B₁	3202	3050	32.62
23	B₁	3129	2981	17.33
24	B₁	1493	1422	12.85
25	B₁	1305	1243	0.90
26	B₁	1138	1084	0.31
27	B₁	820	781	8.03
28	B₁	469	447	0.06
29	B₁	211	201	0.21
30	B₁	68	65	0.13
31	B₂	3197	3045	13.74
32	B₂	3098	2951	37.36
33	B₂	3072	2926	10.49
34	B₂	1498	1427	12.67
35	B₂	1444	1375	1.43
36	B₂	1416	1349	8.00
37	B₂	1399	1333	29.01
38	B₂	1155	1100	52.46
39	B₂	1027	978	18.96
40	B₂	992	945	9.72
41	B₂	628	598	4.79
42	B₂	314	299	12.08

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.061
C3	0.000	1.296	-0.742
C4	0.000	-1.296	-0.742
C5	0.000	2.541	0.140
C6	0.000	-2.541	0.140
H7	0.880	1.278	-1.413
H8	-0.880	1.278	-1.413
H9	-0.880	-1.278	-1.413
H10	0.880	-1.278	-1.413
H11	0.000	3.457	-0.472
H12	-0.887	2.554	0.793
H13	0.887	2.554	0.793
H14	0.000	-3.457	-0.472
H15	0.887	-2.554	0.793
H16	-0.887	-2.554	0.793

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2243	2.4061	2.4061	2.7873	2.7873	3.1121	3.1121	3.1121	3.1121	3.8780	2.7478	2.7478	3.8780	2.7478	2.7478
C2	1.2243		1.5246	1.5246	2.5424	2.5424	2.1396	2.1396	2.1396	2.1396	3.4978	2.8007	2.8007	3.4978	2.8007	2.8007
C3	2.4061	1.5246		2.5921	1.5258	3.9372	1.1065	1.1065	2.8014	2.8014	2.1776	2.1734	2.1734	4.7606	4.2383	4.2383
C4	2.4061	1.5246	2.5921		3.9372	1.5258	2.8014	2.8014	1.1065	1.1065	4.7606	4.2383	4.2383	2.1776	2.1734	2.1734
C5	2.7873	2.5424	1.5258	3.9372		5.0823	2.1867	2.1867	4.2152	4.2152	1.1015	1.1011	1.1011	6.0292	5.2126	5.2126
C6	2.7873	2.5424	3.9372	1.5258	5.0823		4.2152	4.2152	2.1867	2.1867	6.0292	5.2126	5.2126	1.1015	1.1011	1.1011
H7	3.1121	2.1396	1.1065	2.8014	2.1867	4.2152		1.7598	3.1026	2.5552	2.5314	3.1006	2.5482	4.9066	4.4210	4.7608
H8	3.1121	2.1396	1.1065	2.8014	2.1867	4.2152	1.7598		2.5552	3.1026	2.5314	2.5482	3.1006	4.9066	4.7608	4.4210
H9	3.1121	2.1396	2.8014	1.1065	4.2152	2.1867	3.1026	2.5552		1.7598	4.9066	4.4210	4.7608	2.5314	3.1006	2.5482
H10	3.1121	2.1396	2.8014	1.1065	4.2152	2.1867	2.5552	3.1026	1.7598		4.9066	4.7608	4.4210	2.5314	2.5482	3.1006
H11	3.8780	3.4978	2.1776	4.7606	1.1015	6.0292	2.5314	2.5314	4.9066	4.9066		1.7893	1.7893	6.9138	6.2061	6.2061
H12	2.7478	2.8007	2.1734	4.2383	1.1011	5.2126	3.1006	2.5482	4.4210	4.7608	1.7893		1.7730	6.2061	5.4068	5.1078
H13	2.7478	2.8007	2.1734	4.2383	1.1011	5.2126	2.5482	3.1006	4.7608	4.4210	1.7893	1.7730		6.2061	5.1078	5.4068
H14	3.8780	3.4978	4.7606	2.1776	6.0292	1.1015	4.9066	4.9066	2.5314	2.5314	6.9138	6.2061	6.2061		1.7893	1.7893
H15	2.7478	2.8007	4.2383	2.1734	5.2126	1.1011	4.4210	4.7608	3.1006	2.5482	6.2061	5.4068	5.1078	1.7893		1.7730
H16	2.7478	2.8007	4.2383	2.1734	5.2126	1.1011	4.7608	4.4210	2.5482	3.1006	6.2061	5.1078	5.4068	1.7893	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.778	O1	C2	C4	121.778
C2	C3	C5	112.911	C2	C3	H7	107.762
C2	C3	H8	107.762	C2	C4	C6	112.911
C2	C4	H9	107.762	C2	C4	H10	107.762
C3	C2	C4	116.444	C3	C5	H11	110.926
C3	C5	H12	110.621	C3	C5	H13	110.621
C4	C6	H14	110.926	C4	C6	H15	110.621
C4	C6	H16	110.621	C5	C3	H7	111.342
C5	C3	H8	111.342	C6	C4	H9	111.342
C6	C4	H10	111.342	H7	C3	H8	105.346
H9	C4	H10	105.346	H11	C5	H12	108.659
H11	C5	H13	108.659	H12	C5	H13	107.249
H14	C6	H15	108.659	H14	C6	H16	108.659
H15	C6	H16	107.249

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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