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	hartrees
Energy at 0K	-269.058062
Energy at 298.15K	-269.049219
Nuclear repulsion energy	238.367085

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.282
C2	0.000	0.000	0.053
C3	0.000	1.295	-0.756
C4	0.000	-1.295	-0.756
C5	0.000	2.538	0.153
C6	0.000	-2.538	0.153
H7	0.878	1.292	-1.409
H8	-0.878	1.292	-1.409
H9	-0.878	-1.292	-1.409
H10	0.878	-1.292	-1.409
H11	0.000	3.450	-0.444
H12	-0.880	2.536	0.795
H13	0.880	2.536	0.795
H14	0.000	-3.450	-0.444
H15	0.880	-2.536	0.795
H16	-0.880	-2.536	0.795

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2294	2.4147	2.4147	2.7775	2.7775	3.1113	3.1113	3.1113	3.1113	3.8578	2.7277	2.7277	3.8578	2.7277	2.7277
C2	1.2294		1.5268	1.5268	2.5397	2.5397	2.1390	2.1390	2.1390	2.1390	3.4856	2.7847	2.7847	3.4856	2.7847	2.7847
C3	2.4147	1.5268		2.5902	1.5396	3.9391	1.0942	1.0942	2.8087	2.8087	2.1773	2.1724	2.1724	4.7553	4.2255	4.2255
C4	2.4147	1.5268	2.5902		3.9391	1.5396	2.8087	2.8087	1.0942	1.0942	4.7553	4.2255	4.2255	2.1773	2.1724	2.1724
C5	2.7775	2.5397	1.5396	3.9391		5.0753	2.1824	2.1824	4.2278	4.2278	1.0905	1.0894	1.0894	6.0174	5.1889	5.1889
C6	2.7775	2.5397	3.9391	1.5396	5.0753		4.2278	4.2278	2.1824	2.1824	6.0174	5.1889	5.1889	1.0905	1.0894	1.0894
H7	3.1113	2.1390	1.0942	2.8087	2.1824	4.2278		1.7563	3.1238	2.5833	2.5219	3.0816	2.5308	4.9178	4.4164	4.7535
H8	3.1113	2.1390	1.0942	2.8087	2.1824	4.2278	1.7563		2.5833	3.1238	2.5219	2.5308	3.0816	4.9178	4.7535	4.4164
H9	3.1113	2.1390	2.8087	1.0942	4.2278	2.1824	3.1238	2.5833		1.7563	4.9178	4.4164	4.7535	2.5219	3.0816	2.5308
H10	3.1113	2.1390	2.8087	1.0942	4.2278	2.1824	2.5833	3.1238	1.7563		4.9178	4.7535	4.4164	2.5219	2.5308	3.0816
H11	3.8578	3.4856	2.1773	4.7553	1.0905	6.0174	2.5219	2.5219	4.9178	4.9178		1.7740	1.7740	6.9000	6.1755	6.1755
H12	2.7277	2.7847	2.1724	4.2255	1.0894	5.1889	3.0816	2.5308	4.4164	4.7535	1.7740		1.7600	6.1755	5.3678	5.0711
H13	2.7277	2.7847	2.1724	4.2255	1.0894	5.1889	2.5308	3.0816	4.7535	4.4164	1.7740	1.7600		6.1755	5.0711	5.3678
H14	3.8578	3.4856	4.7553	2.1773	6.0174	1.0905	4.9178	4.9178	2.5219	2.5219	6.9000	6.1755	6.1755		1.7740	1.7740
H15	2.7277	2.7847	4.2255	2.1724	5.1889	1.0894	4.4164	4.7535	3.0816	2.5308	6.1755	5.3678	5.0711	1.7740		1.7600
H16	2.7277	2.7847	4.2255	2.1724	5.1889	1.0894	4.7535	4.4164	2.5308	3.0816	6.1755	5.0711	5.3678	1.7740	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.981	O1	C2	C4	121.981
C2	C3	C5	111.831	C2	C3	H7	108.258
C2	C3	H8	108.258	C2	C4	C6	111.831
C2	C4	H9	108.258	C2	C4	H10	108.258
C3	C2	C4	116.039	C3	C5	H11	110.596
C3	C5	H12	110.271	C3	C5	H13	110.271
C4	C6	H14	110.596	C4	C6	H15	110.271
C4	C6	H16	110.271	C5	C3	H7	110.780
C5	C3	H8	110.780	C6	C4	H9	110.780
C6	C4	H10	110.780	H7	C3	H8	106.750
H9	C4	H10	106.750	H11	C5	H12	108.937
H11	C5	H13	108.937	H12	C5	H13	107.763
H14	C6	H15	108.937	H14	C6	H16	108.937
H15	C6	H16	107.763

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

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

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