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	hartrees
Energy at 0K	-270.966565
Energy at 298.15K
HF Energy	-270.086387
Nuclear repulsion energy	239.006511

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.071
C3	0.000	1.292	-0.739
C4	0.000	-1.292	-0.739
C5	0.000	2.540	0.135
C6	0.000	-2.540	0.135
H7	0.873	1.276	-1.403
H8	-0.873	1.276	-1.403
H9	-0.873	-1.276	-1.403
H10	0.873	-1.276	-1.403
H11	0.000	3.442	-0.483
H12	-0.880	2.562	0.780
H13	0.880	2.562	0.780
H14	0.000	-3.442	-0.483
H15	0.880	-2.562	0.780
H16	-0.880	-2.562	0.780

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2142	2.4011	2.4011	2.7887	2.7887	3.1015	3.1015	3.1015	3.1015	3.8693	2.7554	2.7554	3.8693	2.7554	2.7554
C2	1.2142		1.5246	1.5246	2.5411	2.5411	2.1366	2.1366	2.1366	2.1366	3.4859	2.7999	2.7999	3.4859	2.7999	2.7999
C3	2.4011	1.5246		2.5835	1.5238	3.9304	1.0974	1.0974	2.7927	2.7927	2.1651	2.1665	2.1665	4.7403	4.2345	4.2345
C4	2.4011	1.5246	2.5835		3.9304	1.5238	2.7927	2.7927	1.0974	1.0974	4.7403	4.2345	4.2345	2.1651	2.1665	2.1665
C5	2.7887	2.5411	1.5238	3.9304		5.0807	2.1739	2.1739	4.2065	4.2065	1.0926	1.0912	1.0912	6.0138	5.2175	5.2175
C6	2.7887	2.5411	3.9304	1.5238	5.0807		4.2065	4.2065	2.1739	2.1739	6.0138	5.2175	5.2175	1.0926	1.0912	1.0912
H7	3.1015	2.1366	1.0974	2.7927	2.1739	4.2065		1.7465	3.0929	2.5526	2.5097	3.0810	2.5337	4.8855	4.4156	4.7509
H8	3.1015	2.1366	1.0974	2.7927	2.1739	4.2065	1.7465		2.5526	3.0929	2.5097	2.5337	3.0810	4.8855	4.7509	4.4156
H9	3.1015	2.1366	2.7927	1.0974	4.2065	2.1739	3.0929	2.5526		1.7465	4.8855	4.4156	4.7509	2.5097	3.0810	2.5337
H10	3.1015	2.1366	2.7927	1.0974	4.2065	2.1739	2.5526	3.0929	1.7465		4.8855	4.7509	4.4156	2.5097	2.5337	3.0810
H11	3.8693	3.4859	2.1651	4.7403	1.0926	6.0138	2.5097	2.5097	4.8855	4.8855		1.7729	1.7729	6.8833	6.1976	6.1976
H12	2.7554	2.7999	2.1665	4.2345	1.0912	5.2175	3.0810	2.5337	4.4156	4.7509	1.7729		1.7594	6.1976	5.4173	5.1236
H13	2.7554	2.7999	2.1665	4.2345	1.0912	5.2175	2.5337	3.0810	4.7509	4.4156	1.7729	1.7594		6.1976	5.1236	5.4173
H14	3.8693	3.4859	4.7403	2.1651	6.0138	1.0926	4.8855	4.8855	2.5097	2.5097	6.8833	6.1976	6.1976		1.7729	1.7729
H15	2.7554	2.7999	4.2345	2.1665	5.2175	1.0912	4.4156	4.7509	3.0810	2.5337	6.1976	5.4173	5.1236	1.7729		1.7594
H16	2.7554	2.7999	4.2345	2.1665	5.2175	1.0912	4.7509	4.4156	2.5337	3.0810	6.1976	5.1236	5.4173	1.7729	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.084	O1	C2	C4	122.084
C2	C3	C5	112.939	C2	C3	H7	108.038
C2	C3	H8	108.038	C2	C4	C6	112.939
C2	C4	H9	108.038	C2	C4	H10	108.038
C3	C2	C4	115.832	C3	C5	H11	110.603
C3	C5	H12	110.802	C3	C5	H13	110.802
C4	C6	H14	110.603	C4	C6	H15	110.802
C4	C6	H16	110.802	C5	C3	H7	111.017
C5	C3	H8	111.017	C6	C4	H9	111.017
C6	C4	H10	111.017	H7	C3	H8	105.452
H9	C4	H10	105.452	H11	C5	H12	108.544
H11	C5	H13	108.544	H12	C5	H13	107.444
H14	C6	H15	108.544	H14	C6	H16	108.544
H15	C6	H16	107.444

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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