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	hartrees
Energy at 0K	-271.252495
Energy at 298.15K
HF Energy	-270.126964
Nuclear repulsion energy	239.803715

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.273
C2	0.000	0.000	0.070
C3	0.000	1.288	-0.733
C4	0.000	-1.288	-0.733
C5	0.000	2.539	0.135
C6	0.000	-2.539	0.135
H7	0.870	1.266	-1.394
H8	-0.870	1.266	-1.394
H9	-0.870	-1.266	-1.394
H10	0.870	-1.266	-1.394
H11	0.000	3.434	-0.485
H12	-0.877	2.563	0.778
H13	0.877	2.563	0.778
H14	0.000	-3.434	-0.485
H15	0.877	-2.563	0.778
H16	-0.877	-2.563	0.778

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2030	2.3838	2.3838	2.7828	2.7828	3.0784	3.0784	3.0784	3.0784	3.8582	2.7537	2.7537	3.8582	2.7537	2.7537
C2	1.2030		1.5178	1.5178	2.5400	2.5400	2.1225	2.1225	2.1225	2.1225	3.4788	2.7999	2.7999	3.4788	2.7999	2.7999
C3	2.3838	1.5178		2.5762	1.5222	3.9243	1.0935	1.0935	2.7781	2.7781	2.1602	2.1626	2.1626	4.7287	4.2289	4.2289
C4	2.3838	1.5178	2.5762		3.9243	1.5222	2.7781	2.7781	1.0935	1.0935	4.7287	4.2289	4.2289	2.1602	2.1626	2.1626
C5	2.7828	2.5400	1.5222	3.9243		5.0783	2.1718	2.1718	4.1920	4.1920	1.0886	1.0879	1.0879	6.0054	5.2169	5.2169
C6	2.7828	2.5400	3.9243	1.5222	5.0783		4.1920	4.1920	2.1718	2.1718	6.0054	5.2169	5.2169	1.0886	1.0879	1.0879
H7	3.0784	2.1225	1.0935	2.7781	2.1718	4.1920		1.7400	3.0719	2.5316	2.5071	3.0750	2.5307	4.8655	4.4025	4.7363
H8	3.0784	2.1225	1.0935	2.7781	2.1718	4.1920	1.7400		2.5316	3.0719	2.5071	2.5307	3.0750	4.8655	4.7363	4.4025
H9	3.0784	2.1225	2.7781	1.0935	4.1920	2.1718	3.0719	2.5316		1.7400	4.8655	4.4025	4.7363	2.5071	3.0750	2.5307
H10	3.0784	2.1225	2.7781	1.0935	4.1920	2.1718	2.5316	3.0719	1.7400		4.8655	4.7363	4.4025	2.5071	2.5307	3.0750
H11	3.8582	3.4788	2.1602	4.7287	1.0886	6.0054	2.5071	2.5071	4.8655	4.8655		1.7674	1.7674	6.8683	6.1913	6.1913
H12	2.7537	2.7999	2.1626	4.2289	1.0879	5.2169	3.0750	2.5307	4.4025	4.7363	1.7674		1.7534	6.1913	5.4178	5.1262
H13	2.7537	2.7999	2.1626	4.2289	1.0879	5.2169	2.5307	3.0750	4.7363	4.4025	1.7674	1.7534		6.1913	5.1262	5.4178
H14	3.8582	3.4788	4.7287	2.1602	6.0054	1.0886	4.8655	4.8655	2.5071	2.5071	6.8683	6.1913	6.1913		1.7674	1.7674
H15	2.7537	2.7999	4.2289	2.1626	5.2169	1.0879	4.4025	4.7363	3.0750	2.5307	6.1913	5.4178	5.1262	1.7674		1.7534
H16	2.7537	2.7999	4.2289	2.1626	5.2169	1.0879	4.7363	4.4025	2.5307	3.0750	6.1913	5.1262	5.4178	1.7674	1.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.935	O1	C2	C4	121.935
C2	C3	C5	113.338	C2	C3	H7	107.632
C2	C3	H8	107.632	C2	C4	C6	113.338
C2	C4	H9	107.632	C2	C4	H10	107.632
C3	C2	C4	116.130	C3	C5	H11	110.571
C3	C5	H12	110.804	C3	C5	H13	110.804
C4	C6	H14	110.571	C4	C6	H15	110.804
C4	C6	H16	110.804	C5	C3	H7	111.203
C5	C3	H8	111.203	C6	C4	H9	111.203
C6	C4	H10	111.203	H7	C3	H8	105.433
H9	C4	H10	105.433	H11	C5	H12	108.590
H11	C5	H13	108.590	H12	C5	H13	107.382
H14	C6	H15	108.590	H14	C6	H16	108.590
H15	C6	H16	107.382

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

using model chemistry: MP3/6-311+G(3df,2p)

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: MP3/6-311+G(3df,2p)

States and conformations

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