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	hartrees
Energy at 0K	-270.134366
Energy at 298.15K
HF Energy	-270.134366
Nuclear repulsion energy	240.306652

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.269
C2	0.000	0.000	0.082
C3	0.000	1.286	-0.722
C4	0.000	-1.286	-0.722
C5	0.000	2.549	0.126
C6	0.000	-2.549	0.126
H7	0.865	1.263	-1.380
H8	-0.865	1.263	-1.380
H9	-0.865	-1.263	-1.380
H10	0.865	-1.263	-1.380
H11	0.000	3.427	-0.509
H12	-0.873	2.588	0.764
H13	0.873	2.588	0.764
H14	0.000	-3.427	-0.509
H15	0.873	-2.588	0.764
H16	-0.873	-2.588	0.764

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.1877	2.3708	2.3708	2.7937	2.7937	3.0592	3.0592	3.0592	3.0592	3.8609	2.7778	2.7778	3.8609	2.7778	2.7778
C2	1.1877		1.5168	1.5168	2.5493	2.5493	2.1159	2.1159	2.1159	2.1159	3.4774	2.8153	2.8153	3.4774	2.8153	2.8153
C3	2.3708	1.5168		2.5726	1.5208	3.9278	1.0866	1.0866	2.7707	2.7707	2.1511	2.1597	2.1597	4.7179	4.2405	4.2405
C4	2.3708	1.5168	2.5726		3.9278	1.5208	2.7707	2.7707	1.0866	1.0866	4.7179	4.2405	4.2405	2.1511	2.1597	2.1597
C5	2.7937	2.5493	1.5208	3.9278		5.0978	2.1606	2.1606	4.1882	4.1882	1.0834	1.0817	1.0817	6.0093	5.2497	5.2497
C6	2.7937	2.5493	3.9278	1.5208	5.0978		4.1882	4.1882	2.1606	2.1606	6.0093	5.2497	5.2497	1.0834	1.0817	1.0817
H7	3.0592	2.1159	1.0866	2.7707	2.1606	4.1882		1.7297	3.0608	2.5252	2.4878	3.0610	2.5201	4.8472	4.4072	4.7373
H8	3.0592	2.1159	1.0866	2.7707	2.1606	4.1882	1.7297		2.5252	3.0608	2.4878	2.5201	3.0610	4.8472	4.7373	4.4072
H9	3.0592	2.1159	2.7707	1.0866	4.1882	2.1606	3.0608	2.5252		1.7297	4.8472	4.4072	4.7373	2.4878	3.0610	2.5201
H10	3.0592	2.1159	2.7707	1.0866	4.1882	2.1606	2.5252	3.0608	1.7297		4.8472	4.7373	4.4072	2.4878	2.5201	3.0610
H11	3.8609	3.4774	2.1511	4.7179	1.0834	6.0093	2.4878	2.4878	4.8472	4.8472		1.7564	1.7564	6.8536	6.2099	6.2099
H12	2.7778	2.8153	2.1597	4.2405	1.0817	5.2497	3.0610	2.5201	4.4072	4.7373	1.7564		1.7452	6.2099	5.4629	5.1766
H13	2.7778	2.8153	2.1597	4.2405	1.0817	5.2497	2.5201	3.0610	4.7373	4.4072	1.7564	1.7452		6.2099	5.1766	5.4629
H14	3.8609	3.4774	4.7179	2.1511	6.0093	1.0834	4.8472	4.8472	2.4878	2.4878	6.8536	6.2099	6.2099		1.7564	1.7564
H15	2.7778	2.8153	4.2405	2.1597	5.2497	1.0817	4.4072	4.7373	3.0610	2.5201	6.2099	5.4629	5.1766	1.7564		1.7452
H16	2.7778	2.8153	4.2405	2.1597	5.2497	1.0817	4.7373	4.4072	2.5201	3.0610	6.2099	5.1766	5.4629	1.7564	1.7452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.000	O1	C2	C4	122.000
C2	C3	C5	114.120	C2	C3	H7	107.583
C2	C3	H8	107.583	C2	C4	C6	114.120
C2	C4	H9	107.583	C2	C4	H10	107.583
C3	C2	C4	116.001	C3	C5	H11	110.246
C3	C5	H12	111.043	C3	C5	H13	111.043
C4	C6	H14	110.246	C4	C6	H15	111.043
C4	C6	H16	111.043	C5	C3	H7	110.818
C5	C3	H8	110.818	C6	C4	H9	110.818
C6	C4	H10	110.818	H7	C3	H8	105.484
H9	C4	H10	105.484	H11	C5	H12	108.430
H11	C5	H13	108.430	H12	C5	H13	107.546
H14	C6	H15	108.430	H14	C6	H16	108.430
H15	C6	H16	107.546

Number	Element	Mulliken
1	O	-0.850
2	C	0.690
3	C	-0.397
4	C	-0.397
5	C	-0.920
6	C	-0.920
7	H	0.276
8	H	0.276
9	H	0.276
10	H	0.276
11	H	0.285
12	H	0.280
13	H	0.280
14	H	0.285
15	H	0.280
16	H	0.280

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

using model chemistry: HF/aug-cc-pVTZ

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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<r²>	214.537
(<r²>)^1/2	14.647

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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