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	hartrees
Energy at 0K	-271.443865
Energy at 298.15K
HF Energy	-270.139150
Nuclear repulsion energy	239.517873

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.282
C2	0.000	0.000	0.067
C3	0.000	1.288	-0.736
C4	0.000	-1.288	-0.736
C5	0.000	2.537	0.134
C6	0.000	-2.537	0.134
H7	0.871	1.266	-1.397
H8	-0.871	1.266	-1.397
H9	-0.871	-1.266	-1.397
H10	0.871	-1.266	-1.397
H11	0.000	3.434	-0.484
H12	-0.877	2.557	0.778
H13	0.877	2.557	0.778
H14	0.000	-3.434	-0.484
H15	0.877	-2.557	0.778
H16	-0.877	-2.557	0.778

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2148	2.3941	2.3941	2.7848	2.7848	3.0883	3.0883	3.0883	3.0883	3.8615	2.7496	2.7496	3.8615	2.7496	2.7496
C2	1.2148		1.5182	1.5182	2.5379	2.5379	2.1223	2.1223	2.1223	2.1223	3.4780	2.7947	2.7947	3.4780	2.7947	2.7947
C3	2.3941	1.5182		2.5768	1.5216	3.9230	1.0937	1.0937	2.7782	2.7782	2.1605	2.1607	2.1607	4.7292	4.2242	4.2242
C4	2.3941	1.5182	2.5768		3.9230	1.5216	2.7782	2.7782	1.0937	1.0937	4.7292	4.2242	4.2242	2.1605	2.1607	2.1607
C5	2.7848	2.5379	1.5216	3.9230		5.0741	2.1722	2.1722	4.1906	4.1906	1.0891	1.0883	1.0883	6.0030	5.2086	5.2086
C6	2.7848	2.5379	3.9230	1.5216	5.0741		4.1906	4.1906	2.1722	2.1722	6.0030	5.2086	5.2086	1.0891	1.0883	1.0883
H7	3.0883	2.1223	1.0937	2.7782	2.1722	4.1906		1.7417	3.0725	2.5311	2.5090	3.0744	2.5291	4.8661	4.3975	4.7322
H8	3.0883	2.1223	1.0937	2.7782	2.1722	4.1906	1.7417		2.5311	3.0725	2.5090	2.5291	3.0744	4.8661	4.7322	4.3975
H9	3.0883	2.1223	2.7782	1.0937	4.1906	2.1722	3.0725	2.5311		1.7417	4.8661	4.3975	4.7322	2.5090	3.0744	2.5291
H10	3.0883	2.1223	2.7782	1.0937	4.1906	2.1722	2.5311	3.0725	1.7417		4.8661	4.7322	4.3975	2.5090	2.5291	3.0744
H11	3.8615	3.4780	2.1605	4.7292	1.0891	6.0030	2.5090	2.5090	4.8661	4.8661		1.7694	1.7694	6.8682	6.1846	6.1846
H12	2.7496	2.7947	2.1607	4.2242	1.0883	5.2086	3.0744	2.5291	4.3975	4.7322	1.7694		1.7544	6.1846	5.4058	5.1132
H13	2.7496	2.7947	2.1607	4.2242	1.0883	5.2086	2.5291	3.0744	4.7322	4.3975	1.7694	1.7544		6.1846	5.1132	5.4058
H14	3.8615	3.4780	4.7292	2.1605	6.0030	1.0891	4.8661	4.8661	2.5090	2.5090	6.8682	6.1846	6.1846		1.7694	1.7694
H15	2.7496	2.7947	4.2242	2.1607	5.2086	1.0883	4.3975	4.7322	3.0744	2.5291	6.1846	5.4058	5.1132	1.7694		1.7544
H16	2.7496	2.7947	4.2242	2.1607	5.2086	1.0883	4.7322	4.3975	2.5291	3.0744	6.1846	5.1132	5.4058	1.7694	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.937	O1	C2	C4	121.937
C2	C3	C5	113.209	C2	C3	H7	107.584
C2	C3	H8	107.584	C2	C4	C6	113.209
C2	C4	H9	107.584	C2	C4	H10	107.584
C3	C2	C4	116.126	C3	C5	H11	110.602
C3	C5	H12	110.664	C3	C5	H13	110.664
C4	C6	H14	110.602	C4	C6	H15	110.664
C4	C6	H16	110.664	C5	C3	H7	111.262
C5	C3	H8	111.262	C6	C4	H9	111.262
C6	C4	H10	111.262	H7	C3	H8	105.551
H9	C4	H10	105.551	H11	C5	H12	108.703
H11	C5	H13	108.703	H12	C5	H13	107.414
H14	C6	H15	108.703	H14	C6	H16	108.703
H15	C6	H16	107.414

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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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: QCISD(T)=FULL/Def2TZVPP

States and conformations

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